UCSF

ZINC40457316

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 10 Yes

Popular Name: methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate methyl 3-bromo-1H-1,2,4-triazole…

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CAS Numbers: 704911-47-7 , [704911-47-7]

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) 0.46 1.93 -34.34 0 5 -1 66 204.991 2 ↓
Ref Reference (pH 7) 0.46 1.93 -34.49 0 5 -1 66 204.991 2 ↓
Lo Low (pH 4.5-6) 0.46 2.08 -4.8 1 5 0 68 205.999 2 ↓
Lo Low (pH 4.5-6) 0.46 2.1 -7.39 1 5 0 68 205.999 2 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific

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

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