3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 406612
• Molecular Formular: C9H12N4OS
• Molecular Mass: 224.28278
• Monoisotopic Mass: 224.07318202
• SMILES: n1(c(=O)[nH]nc1CCN)Cc1sccc1
• Canonical SMILES: NCCc1n[nH]c(=O)n1Cc1cccs1
• InChI: InChI=1S/C9H12N4OS/c10-4-3-8-11-12-9(14)13(8)6-7-2-1-5-15-7/h1-2,5H,3-4,6,10H2,(H,12,14)
• InChIKey: VHZYHWLEEDWWOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-(2-aminoethyl)-4-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.794766
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2692595
• LogD (pH = 7.4): -0.9059018
• Log P: 0.27593547
• Molar Refractivity: 57.6239 cm^3
• Polarizability: 22.10774 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.49
• LOG S: -1.25
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 4