[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]thiourea

• ChemBase ID: 60078
• Molecular Formular: C10H11N5S
• Molecular Mass: 233.29284
• Monoisotopic Mass: 233.07351638
• SMILES: n1cnn(c1)Cc1ccc(NC(=S)N)cc1
• Canonical SMILES: NC(=S)Nc1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C10H11N5S/c11-10(16)14-9-3-1-8(2-4-9)5-15-7-12-6-13-15/h1-4,6-7H,5H2,(H3,11,14,16)
• InChIKey: XHBQKDIYZPCXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]thiourea
• IUPAC Traditional name: 4-(1,2,4-triazol-1-ylmethyl)phenylthiourea
• Synonyms: 1-(4-((1H-1,2,4-triazol-1-yl)methyl)phenyl)thiourea; N-[4-(1H-1,2,4-Triazol-1-ylmethyl)phenyl]thiourea

Database IDs

• MDL Number: MFCD13176410
• PubChem SID: 162025819
• PubChem CID: 45491783

CALCULATED PROPERTIES

• Acid pKa: 9.606098
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2328386
• LogD (pH = 7.4): 1.2305318
• Log P: 1.2330937
• Molar Refractivity: 80.2787 cm^3
• Polarizability: 25.14879 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false