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

• ChemBase ID: 309449
• Molecular Formular: C3H7N5
• Molecular Mass: 113.12118
• Monoisotopic Mass: 113.07014525
• SMILES: n1c(n[nH]c1CN)N
• Canonical SMILES: NCc1[nH]nc(n1)N
• InChI: InChI=1S/C3H7N5/c4-1-2-6-3(5)8-7-2/h1,4H2,(H3,5,6,7,8)
• InChIKey: YAJUVCFUFFPHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502868

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.7223053
• LogD (pH = 7.4): -2.0278332
• Log P: -1.3602948
• Molar Refractivity: 31.3663 cm^3
• Polarizability: 10.804718 Å^3
• Polar Surface Area: 93.61 Å^2