3-cyclopropyl-5-(thiophen-3-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 616739
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: n1c(n[nH]c1Cc1cscc1)C1CC1
• Canonical SMILES: c1scc(c1)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C10H11N3S/c1-2-8(1)10-11-9(12-13-10)5-7-3-4-14-6-7/h3-4,6,8H,1-2,5H2,(H,11,12,13)
• InChIKey: PMQABGGYDZWHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-(thiophen-3-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-(thiophen-3-ylmethyl)-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-(3-thienylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.736089
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.61603
• LogD (pH = 7.4): 2.6144414
• Log P: 2.6163876
• Molar Refractivity: 57.2115 cm^3
• Polarizability: 20.99016 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.95
• LOG S: -1.51
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3