5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethanamine; trifluoroacetic acid

• ChemBase编号: 144361
• 分子式: C8H11F3N4O2
• 平均质量: 252.1937496
• 单一同位素质量: 252.08341027
• SMILES: C1Cc2nnc(n2C1)CN.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCc1nnc2n1CCC2
• InChI: InChI=1S/C6H10N4.C2HF3O2/c7-4-6-9-8-5-2-1-3-10(5)6;3-2(4,5)1(6)7/h1-4,7H2;(H,6,7)
• InChIKey: DVTSZAVCYXJOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethanamine; trifluoroacetic acid
• IUPAC传统名: 5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethanamine; trifluoroacetic acid
• 别名: (6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)amine trifluoroacetate salt

登记号

• MDL号: MFCD18428117
• PubChem SID: 162238576
• PubChem CID: 53398980

理论计算性质

• LogD (pH = 7.4): -1.9957838
• Log P: -1.3329972
• 摩尔折射率: 39.2621 cm^3
• 极化性: 14.280625 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
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.690375

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H11F3N4O2

详细说明

Sigma Aldrich - CBR01067

Analysis Note
may contain up to 2.5 eq trifluoroacetate and/or 0.5 eq water
Other Notes
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