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Substance Name: Cafenstrole [ISO]
RN: 125306-83-4
UNII: II8JP4LY7A
InChIKey: HFEJHAAIJZXXRE-UHFFFAOYSA-N

Molecular Formula

  • C16-H22-N4-O3-S

Molecular Weight

  • 350.4408
 
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Names and Synonyms

Results Name

  • Cafenstrole [ISO]

Name of Substance

  • Cafenstrole
  • Cafenstrole [ISO]

Synonyms

  • N,N-Diethyl-3-mesitylsulfonyl-1H-1,2,4-triazole-1-carboxamide
  • UNII-II8JP4LY7A

Systematic Name

  • 1H-1,2,4-Triazole-1-carboxamide, N,N-diethyl-3-mesitylsulfonyl-

Registry Numbers

CAS Registry Number

  • 125306-83-4

FDA UNII

  • II8JP4LY7A

System Generated Number

  • 0125306834

Structure Descriptors

InChI

1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3

InChIKey

HFEJHAAIJZXXRE-UHFFFAOYSA-N

Smiles

CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)c2c(cc(cc2C)C)C

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 115 deg C   EXP
log P (octanol-water) 3.21 (none)   EXP
Water Solubility 2.5 mg/L 20 EXP
Vapor Pressure 2.24E-11 mm Hg 20 EXP
Henry's Law Constant 4.13E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.08E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.