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

• ChemBase ID: 268351
• Molecular Formular: C10H18N4
• Molecular Mass: 194.27672
• Monoisotopic Mass: 194.1531466
• SMILES: c1(n2c(nn1)CCCCC2)C(N)CC
• Canonical SMILES: CCC(c1nnc2n1CCCCC2)N
• InChI: InChI=1S/C10H18N4/c1-2-8(11)10-13-12-9-6-4-3-5-7-14(9)10/h8H,2-7,11H2,1H3
• InChIKey: VYBXHVUUKWBHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11108300
• PubChem SID: 164324261
• PubChem CID: 43470335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.931416
• LogD (pH = 7.4): -0.27057922
• Log P: 0.6474267
• Molar Refractivity: 57.482 cm^3
• Polarizability: 21.630682 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.111

Product Information

• Purity: 95%