methyl 1-{[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 122278
• Molecular Formular: C9H12N6O2S
• Molecular Mass: 268.29558
• Monoisotopic Mass: 268.07424465
• SMILES: n1(c(nnc1C)SCn1nc(cc1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1ccn(n1)CSc1nnc(n1N)C
• InChI: InChI=1S/C9H12N6O2S/c1-6-11-12-9(15(6)10)18-5-14-4-3-7(13-14)8(16)17-2/h3-4H,5,10H2,1-2H3
• InChIKey: HVINESRDECREIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 1-{[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}pyrazole-3-carboxylate
• Synonyms: methyl 1-(((4-amino-5-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-1H-pyrazole-3-carboxylate

Database IDs

• PubChem SID: 162216631
• PubChem CID: 7018679

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57159275
• LogD (pH = 7.4): -0.5714791
• Log P: -0.57147765
• Molar Refractivity: 81.5863 cm^3
• Polarizability: 25.048834 Å^3
• Polar Surface Area: 100.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true