UCSF

ZINC05943507

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 19th, 2006 5 Yes

Popular Name: 1,2,4-Triazole 1,2,4-Triazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 288-88-0 , 41253-21-8 , 41253-23-0 , 63598-71-0 , [288-88-0] , [41253-21-8]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.61 2.47 -7.08 1 3 0 42 69.067 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 115 - 117 Enamine Building Blocks
MP 118 - 120 Enamine Building Blocks
Melting_Point 118-122? Alfa-Aesar
Melting_Point 118-122° Alfa-Aesar
MP 119 - 121 Enamine Building Blocks
Mp [°C] 119 - 122 Acros Organics
MP 119-121 °C(lit.) Indofine
MP 119...121 Enamine Building Blocks
MP 121 TCI
BP [°C] 260 Acros Organics
Boiling_Point 260? Alfa-Aesar
Boiling_Point 260° Alfa-Aesar
Mp [°C] 295 Acros Organics
MP 327 TCI
ALOGPS_SOLUBILITY 5.69e+02 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks
Purity 90% Fluorochem
purity 95 Enamine Building Blocks
Purity 98% APIChem
Purity 99% Fluorochem
PUBCHEM_PATENT_ID EP0000018A1; EP0000539A1; EP0000940A2; EP0001414A1; EP0001571A1; EP0001991A1; EP0003500A1; EP0003500B2; EP0003581A2; EP0003585A2; EP0003587A1; EP0004315A1; EP0004529A2; EP0005230A2; EP0005249A2; EP0005600A1; EP0005823A1; EP0005984A1; EP0005985A1; EP000701 IBM Patent Data
Patent Database Links EP0780380; EP0857726; EP0927719; EP1113329; EP1357122; EP1419770; EP1479676; EP1535914; EP1693358; EP1717220; EP1818332; EP1944308; US2002165230; US2002198195; US2003236298; US2004029886; US2004143131; US2004176432; US2005032881; US2005043302; US200504339 ChEBI
PUBCHEM_PATENT_ID EP0825992A1; EP0836384A1; EP0934283A2; EP0986551A1; EP1054005A1; US6096895; WO1996036229A1; WO1996036633A1; WO1997000612A1; WO1998005652A2; WO1998023155A1; WO1998033382A1; WO1998054164A1 IBM Patent Data
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H318: Causes serious eye damage Acros Organics
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H302: Harmful if swallowed; H361d: Suspected of damaging the unborn child Acros Organics
P phrase P280: Wear eye protection/face protection Acros Organics
P phrase P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P310: Immediately call a POISON CENTER or doctor/physician; P30 Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P308 + P313: IF exposed or concerned: Get medical advice/attention; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if Acros Organics
P phrase P281: Use personal protective equipment as required Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36: Irritating to eyes.; R63: Possible risk of harm to the unborn child. Acros Organics
R phrase R22: Harmful if swallowed.; R41: Risk of serious damage to eyes. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S39: Wear eye/face protection. Acros Organics
S phrase S36/37: Wear suitable protective clothing and gloves. Acros Organics
Patent Database Links US2004019016; US2006142360; US2007213383; WO2005115996; WO2005118560 ChEBI
Hazard XN: Harmful Acros Organics

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.