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  • Cafenstrole
Name:Cafenstrole
CAS No:125306-83-4

PRODUCT DESCRIPTION

【Name】
1H-1,2,4-Triazole-1-carboxamide,N,N-diethyl-3-[(2,4,6-trimethylphenyl)sulfonyl]-
【CAS Registry number】
125306-83-4
【Synonyms】
CH 900
Grachitor
Himeadow
【Molecular Formula】
C16H22N4O3S (Products with the same molecular formula)
【Molecular Weight】
350.44
【Inchi】
InChI=1/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
【Canonical SMILES】
CCN(CC)C(=O)N1C=NC(=N1)S(=O)(=O)C2=C(C=C(C=C2C)C)C
【MOL File】
125306-83-4.mol

Chemical and Physical Properties

【Density】
1.26g/cm3
【Melting Point】
115 °C
【Boiling Point】
525.4°Cat760mmHg
【Vapour】
3.95E-11mmHg at 25°C
【Refractive Index】
1.599
【Flash Point】
271.5°C
【Storage temp】
0-6°C
【Computed Properties】
Molecular Weight:350.43588 [g/mol]
Molecular Formula:C16H22N4O3S
XLogP3-AA:2.9
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:4
Exact Mass:350.141261
MonoIsotopic Mass:350.141261
Topological Polar Surface Area:93.5
Heavy Atom Count:24
Formal Charge:0
Complexity:532
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:64

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