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

• ChemBase ID: 27928
• Molecular Formular: C10H11N3S2
• Molecular Mass: 237.34444
• Monoisotopic Mass: 237.03943937
• SMILES: n1(c(nnc1S)Cc1sccc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1Cc1cccs1
• InChI: InChI=1S/C10H11N3S2/c1-2-5-13-9(11-12-10(13)14)7-8-4-3-6-15-8/h2-4,6H,1,5,7H2,(H,12,14)
• InChIKey: WGQWVGVMMLGFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667435-98-5
• MDL Number: MFCD03900484
• PubChem SID: 160991235
• PubChem CID: 3352378

CALCULATED PROPERTIES

• Acid pKa: 7.794697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4947164
• LogD (pH = 7.4): 2.3564448
• Log P: 2.496993
• Molar Refractivity: 66.824 cm^3
• Polarizability: 24.62589 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.381

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%