4-(propan-2-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27789
• Molecular Formular: C9H11N3S2
• Molecular Mass: 225.33374
• Monoisotopic Mass: 225.03943937
• SMILES: n1(c(nnc1S)c1sccc1)C(C)C
• Canonical SMILES: CC(n1c(S)nnc1c1cccs1)C
• InChI: InChI=1S/C9H11N3S2/c1-6(2)12-8(10-11-9(12)13)7-4-3-5-14-7/h3-6H,1-2H3,(H,11,13)
• InChIKey: FECBPIBGHFCASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-isopropyl-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-isopropyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol; 4-Isopropyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 667412-77-3
• MDL Number: MFCD03423471
• PubChem SID: 160991096
• PubChem CID: 3765939

CALCULATED PROPERTIES

• Acid pKa: 7.917545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4691443
• LogD (pH = 7.4): 2.3604937
• Log P: 2.4707587
• Molar Refractivity: 72.7677 cm^3
• Polarizability: 23.715908 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false