4-(2-chlorophenyl)-N-cyclohexyl-N-ethyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazole-1-carboxamide

• ChemBase ID: 157745
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: CCN(C1CCCCC1)C(=O)n1c(=O)n(nn1)c1ccccc1Cl
• Canonical SMILES: CCN(C(=O)n1nnn(c1=O)c1ccccc1Cl)C1CCCCC1
• InChI: InChI=1S/C16H20ClN5O2/c1-2-20(12-8-4-3-5-9-12)15(23)22-16(24)21(18-19-22)14-11-7-6-10-13(14)17/h6-7,10-12H,2-5,8-9H2,1H3
• InChIKey: LLQPHQFNMLZJMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenyl)-N-cyclohexyl-N-ethyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazole-1-carboxamide
• IUPAC Traditional name: fentrazamide
• Synonyms: 4-(2-Chlorophenyl)-N-cyclohexyl-N-ethyl-4,5-dihydro-5-oxo-1H-tetrazole-1-carboxamide; Fentrazamide; 4-(2-氯苯基)-N-环己基-N-乙基-4,5-二氢-5-氧-1H-四唑-1-甲酰胺; 四唑酰草胺

Database IDs

• CAS Number: 158237-07-1
• MDL Number: MFCD04972563
• PubChem SID: 24863605; 162251882
• PubChem CID: 3081363

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8778872
• LogD (pH = 7.4): 4.8778872
• Log P: 4.8778872
• Molar Refractivity: 94.2489 cm^3
• Polarizability: 34.47984 Å^3
• Polar Surface Area: 68.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H20ClN5O2

DETAILS

Sigma Aldrich - 37903

Legal Information
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