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

• ChemBase ID: 27727
• Molecular Formular: C8H15N3S
• Molecular Mass: 185.2898
• Monoisotopic Mass: 185.0986685
• SMILES: n1(c(nnc1S)C(C)C)CCC
• Canonical SMILES: CCCn1c(S)nnc1C(C)C
• InChI: InChI=1S/C8H15N3S/c1-4-5-11-7(6(2)3)9-10-8(11)12/h6H,4-5H2,1-3H3,(H,10,12)
• InChIKey: AYYGMEIWTNMKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 603981-94-8
• MDL Number: MFCD03423413
• PubChem SID: 160991034
• PubChem CID: 855142

CALCULATED PROPERTIES

• Acid pKa: 8.081665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.139947
• LogD (pH = 7.4): 2.062632
• Log P: 2.1413746
• Molar Refractivity: 54.5235 cm^3
• Polarizability: 20.219898 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false