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114058-89-8 | 3H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-2-methyl-5-phenyl-
CAS No: 114058-89-8 Catalog No: AG000AF6 MDL No:
Product Description
Catalog Number:
AG000AF6
Chemical Name:
3H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-2-methyl-5-phenyl-
CAS Number:
114058-89-8
Molecular Formula:
C11H13N3S
Molecular Weight:
219.3060
IUPAC Name:
4-ethyl-2-methyl-5-phenyl-1,2,4-triazole-3-thione
InChI:
InChI=1S/C11H13N3S/c1-3-14-10(12-13(2)11(14)15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChI Key:
ADEUINFOYLGADE-UHFFFAOYSA-N
SMILES:
CCn1c(nn(c1=S)C)c1ccccc1
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.083g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.306g/mol
Monoisotopic Mass:
219.083g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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