3-(4-aminocyclohexyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 240143
• Molecular Formular: C8H15N5
• Molecular Mass: 181.2382
• Monoisotopic Mass: 181.13274551
• SMILES: n1c(n[nH]c1N)C1CCC(N)CC1
• Canonical SMILES: NC1CCC(CC1)c1n[nH]c(n1)N
• InChI: InChI=1S/C8H15N5/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h5-6H,1-4,9H2,(H3,10,11,12,13)
• InChIKey: VKBMFAZUPSFFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminocyclohexyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(4-aminocyclohexyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-(4-aminocyclohexyl)-1H-1,2,4-triazol-5-amine

Database IDs

• MDL Number: MFCD14624652
• PubChem SID: 164296053
• PubChem CID: 61319568

CALCULATED PROPERTIES

• Acid pKa: 11.597186
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.66797
• LogD (pH = 7.4): -2.243206
• Log P: 0.37309393
• Molar Refractivity: 52.2468 cm^3
• Polarizability: 19.167284 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.086

Product Information

• Purity: 95%