UCSF

ZINC06402041

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 26th, 2006 16 No

Popular Name: 4-(1,3-benzodioxol-5-yl)-5-methyl-4H-1,2,4-triazole-3-thiol 4-(1,3-benzodioxol-5-yl)-5-methy…

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CAS Numbers: , 669755-93-5

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) 0.91 6 -12.35 1 5 0 52 235.268 1 ↓
Mid Mid (pH 6-8) 1.64 6.13 -48.33 0 5 -1 49 234.26 1 ↓

Vendor Notes

Note Type Comments Provided By
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.