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

• ChemBase ID: 307738
• Molecular Formular: C7H11N5O2
• Molecular Mass: 197.19454
• Monoisotopic Mass: 197.09127462
• SMILES: c1(nc([nH]n1)N)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1n[nH]c(n1)N)N1CCOCC1
• InChI: InChI=1S/C7H11N5O2/c8-7-9-5(10-11-7)6(13)12-1-3-14-4-2-12/h1-4H2,(H3,8,9,10,11)
• InChIKey: GIJIMTXPJISLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 921225-11-8
• MDL Number: MFCD20502583

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.80268264
• LogD (pH = 7.4): -0.9317047
• Log P: -0.8006854
• Molar Refractivity: 50.7004 cm^3
• Polarizability: 17.741472 Å^3
• Polar Surface Area: 97.13 Å^2