2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethanethioamide

• ChemBase ID: 248399
• Molecular Formular: C9H14N4S
• Molecular Mass: 210.29926
• Monoisotopic Mass: 210.09391747
• SMILES: c1(n2c(nn1)CCCCC2)CC(=S)N
• Canonical SMILES: NC(=S)Cc1nnc2n1CCCCC2
• InChI: InChI=1S/C9H14N4S/c10-7(14)6-9-12-11-8-4-2-1-3-5-13(8)9/h1-6H2,(H2,10,14)
• InChIKey: UMNVTKLSSGIMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethanethioamide
• IUPAC Traditional name: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethanethioamide
• Synonyms: 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide

Database IDs

• MDL Number: MFCD03148166
• PubChem SID: 164304309
• PubChem CID: 5045487

CALCULATED PROPERTIES

• Acid pKa: 12.130642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4548426
• LogD (pH = 7.4): 0.4553128
• Log P: 0.45542538
• Molar Refractivity: 61.2616 cm^3
• Polarizability: 22.832317 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): -0.457

Product Information

• Purity: 95%