5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-carbaldehyde

• ChemBase编号: 144128
• 分子式: C8H7N3O2S
• 平均质量: 209.22508
• 单一同位素质量: 209.02589748
• SMILES: Cn1cnnc1Sc1ccc(o1)C=O
• Canonical SMILES: O=Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C8H7N3O2S/c1-11-5-9-10-8(11)14-7-3-2-6(4-12)13-7/h2-5H,1H3
• InChIKey: KMBWSLQWLYHFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-carbaldehyde
• IUPAC传统名: 5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-carbaldehyde
• 别名: 5-[(4-Methyl-4H-1,2,4-triazol-3-yl)thio]-2-furaldehyde; 5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furaldehyde

登记号

• CAS号: 938459-16-6
• MDL号: MFCD09055399
• PubChem SID: 162238345
• PubChem CID: 28065303

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.85297227
• LogD (pH = 7.4): 0.8530388
• Log P: 0.8530397
• 摩尔折射率: 54.5113 cm^3
• 极化性: 19.546165 Å^3
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H7N3O2S

详细说明

Sigma Aldrich - CBR00548

Other Notes
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