2-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 778106
• Molecular Formular: C10H11N7O
• Molecular Mass: 245.24064
• Monoisotopic Mass: 245.10250801
• SMILES: c1(=O)c2n(cnn1CCCn1nnnc1)ccc2
• Canonical SMILES: O=c1n(CCCn2cnnn2)ncn2c1ccc2
• InChI: InChI=1S/C10H11N7O/c18-10-9-3-1-4-15(9)8-12-17(10)6-2-5-16-7-11-13-14-16/h1,3-4,7-8H,2,5-6H2
• InChIKey: IOIBDGJSWYNGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-[3-(1,2,3,4-tetrazol-1-yl)propyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-[3-(1H-tetrazol-1-yl)propyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.82943547
• LogD (pH = 7.4): -0.82926404
• Log P: -0.8292619
• Molar Refractivity: 76.6329 cm^3
• Polarizability: 23.007544 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.65
• LOG S: -1.74
• Polar Surface Area: 82.9 Å^2
• Rotatable Bonds: 4