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

• ChemBase ID: 27787
• Molecular Formular: C9H9N3S2
• Molecular Mass: 223.31786
• Monoisotopic Mass: 223.0237893
• SMILES: n1(c(nnc1S)c1sccc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1cccs1
• InChI: InChI=1S/C9H9N3S2/c1-2-5-12-8(10-11-9(12)13)7-4-3-6-14-7/h2-4,6H,1,5H2,(H,11,13)
• InChIKey: PKFGYLPKWBDFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-allyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol; 4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol; 4-Allyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 187795-50-2
• MDL Number: MFCD02752884; MFCD03032535
• PubChem SID: 160991094
• PubChem CID: 706132

CALCULATED PROPERTIES

• Acid pKa: 7.8757005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4268506
• LogD (pH = 7.4): 2.3087404
• Log P: 2.4286256
• Molar Refractivity: 72.763 cm^3
• Polarizability: 23.551796 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.668

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%