UCSF

ZINC00168598

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2005 17 Yes

Popular Name: 1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid 1-(3,5-dichlorophenyl)-5-methyl-…

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CAS Numbers: 338408-13-2 , [338408-13-2]

Download: MOL2 SDF SMILES Flexibase

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) 2.21 0.22 -55.74 0 5 -1 70 271.083 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.97e-01 g/l DrugBank-experimental
melting_point 202 - 204 KeyOrganics
MP 202-204° Matrix Scientific
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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