UCSF

ZINC14007680

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 18 Yes

Popular Name: 3-(4-methylbenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol 3-(4-methylbenzyl)-3H-[1,2,3]tri…

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CAS Numbers: 258356-16-0 , [258356-16-0]

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) 1.24 5.35 -19.22 1 6 0 76 241.254 2 ↓
Hi High (pH 8-9.5) 1.70 4.2 -41.39 0 6 -1 80 240.246 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 2.030000000000000e+002 KeyOrganics KeyOrganics
MP 203° Matrix Scientific
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Rings

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

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