1-(pentan-3-yl)-1H-1,2,4-triazole-3,5-diamine

• ChemBase ID: 277028
• Molecular Formular: C7H15N5
• Molecular Mass: 169.2275
• Monoisotopic Mass: 169.13274551
• SMILES: n1c(n(nc1N)C(CC)CC)N
• Canonical SMILES: CCC(n1nc(nc1N)N)CC
• InChI: InChI=1S/C7H15N5/c1-3-5(4-2)12-7(9)10-6(8)11-12/h5H,3-4H2,1-2H3,(H4,8,9,10,11)
• InChIKey: PXOOVPSPIDSEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentan-3-yl)-1H-1,2,4-triazole-3,5-diamine
• IUPAC Traditional name: 1-(pentan-3-yl)-1,2,4-triazole-3,5-diamine
• Synonyms: 1-(1-ethylpropyl)-1H-1,2,4-triazole-3,5-diamine

Database IDs

• MDL Number: MFCD19686294
• PubChem SID: 164332938
• PubChem CID: 54594457

CALCULATED PROPERTIES

• Acid pKa: 15.7155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1852589
• LogD (pH = 7.4): 1.2374873
• Log P: 1.2381982
• Molar Refractivity: 61.171 cm^3
• Polarizability: 17.668879 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.123

Product Information

• Purity: 95%