UCSF

ZINC04343290

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 22nd, 2005 14 Yes

Popular Name: (5-Phenyl-4H-1,2,4-triazol-3-yl)acetonitrile (5-Phenyl-4H-1,2,4-triazol-3-yl)…

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CAS Number: 86999-29-3

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) 1.58 5.57 -15.38 1 4 0 65 184.202 2 ↓
Hi High (pH 8-9.5) 1.58 5.42 -42.04 0 4 -1 64 183.194 2 ↓
Hi High (pH 8-9.5) 1.58 5.38 -41.98 0 4 -1 64 183.194 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 165 - 167 Enamine Building Blocks
MP 165...167 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific

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