5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylic acid

• ChemBase ID: 306567
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C8H11N3O2/c12-8(13)7-10-9-6-4-2-1-3-5-11(6)7/h1-5H2,(H,12,13)
• InChIKey: FLFCMTLBRUFPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylic acid
• IUPAC Traditional name: 5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylic acid
• Synonyms: 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylic acid

Database IDs

• CAS Number: 1177311-87-3
• MDL Number: MFCD09864206

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9801371
• LogD (pH = 7.4): -3.0693698
• Log P: 0.22952127
• Molar Refractivity: 47.3971 cm^3
• Polarizability: 17.028841 Å^3
• Polar Surface Area: 68.01 Å^2