(dimethyl-4H-1,2,4-triazol-3-yl)(phenyl)methanamine

• ChemBase编号: 269301
• 分子式: C11H14N4
• 平均质量: 202.25566
• 单一同位素质量: 202.12184647
• SMILES: c1(n(c(nn1)C)C)C(c1ccccc1)N
• Canonical SMILES: NC(c1nnc(n1C)C)c1ccccc1
• InChI: InChI=1S/C11H14N4/c1-8-13-14-11(15(8)2)10(12)9-6-4-3-5-7-9/h3-7,10H,12H2,1-2H3
• InChIKey: XKJFQIOMQDSJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (dimethyl-4H-1,2,4-triazol-3-yl)(phenyl)methanamine
• IUPAC传统名: (dimethyl-1,2,4-triazol-3-yl)(phenyl)methanamine
• 别名: (4,5-dimethyl-4H-1,2,4-triazol-3-yl)(phenyl)methanamine

登记号

• MDL号: MFCD14639062
• PubChem SID: 164325211
• PubChem CID: 50988978

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6459742
• LogD (pH = 7.4): -0.01289113
• Log P: 0.37642923
• 摩尔折射率: 60.7247 cm^3
• 极化性: 22.743477 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.512

产品相关信息

• 纯度: 95%