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

• ChemBase ID: 27748
• Molecular Formular: C12H15N3S2
• Molecular Mass: 265.3976
• Monoisotopic Mass: 265.0707395
• SMILES: n1(c(c2cc(sc2)C(C)C)nnc1S)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1csc(c1)C(C)C
• InChI: InChI=1S/C12H15N3S2/c1-4-5-15-11(13-14-12(15)16)9-6-10(8(2)3)17-7-9/h4,6-8H,1,5H2,2-3H3,(H,14,16)
• InChIKey: WNICEKMPAJLPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yl)-5-[5-(propan-2-yl)thiophen-3-yl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(5-isopropylthiophen-3-yl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-(5-isopropylthien-3-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03423429
• PubChem SID: 160991055
• PubChem CID: 17087515

CALCULATED PROPERTIES

• Acid pKa: 8.078613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.808221
• LogD (pH = 7.4): 3.7301247
• Log P: 3.809368
• Molar Refractivity: 87.0308 cm^3
• Polarizability: 28.984905 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false