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

• ChemBase ID: 124385
• Molecular Formular: C7H11N5O
• Molecular Mass: 181.19514
• Monoisotopic Mass: 181.09636
• SMILES: c1(nc([nH]n1)N)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1n[nH]c(n1)N)N1CCCC1
• InChI: InChI=1S/C7H11N5O/c8-7-9-5(10-11-7)6(13)12-3-1-2-4-12/h1-4H2,(H3,8,9,10,11)
• InChIKey: CEWVCDVQVZYNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(pyrrolidine-1-carbonyl)-2H-1,2,4-triazol-3-amine
• Synonyms: (5-amino-1H-1,2,4-triazol-3-yl)(pyrrolidin-1-yl)methanone; 3-(1-pyrrolidinylcarbonyl)-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 921225-14-1
• MDL Number: MFCD12827479
• PubChem SID: 162218738
• PubChem CID: 45791200

CALCULATED PROPERTIES

• Acid pKa: 7.8413963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13499591
• LogD (pH = 7.4): -0.26277298
• Log P: -0.13302042
• Molar Refractivity: 49.1669 cm^3
• Polarizability: 16.98045 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true