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116850-70-5 | 4H-1,2,4-Triazole, 4-methyl-3-(4-methylphenyl)-5-(methylthio)-
CAS No: 116850-70-5 Catalog No: AG000DAH MDL No:
Product Description
Catalog Number:
AG000DAH
Chemical Name:
4H-1,2,4-Triazole, 4-methyl-3-(4-methylphenyl)-5-(methylthio)-
CAS Number:
116850-70-5
Molecular Formula:
C11H13N3S
Molecular Weight:
219.3060
IUPAC Name:
4-methyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole
InChI:
InChI=1S/C11H13N3S/c1-8-4-6-9(7-5-8)10-12-13-11(15-3)14(10)2/h4-7H,1-3H3
InChI Key:
OJESHGGRADIJFS-UHFFFAOYSA-N
SMILES:
CSc1nnc(n1C)c1ccc(cc1)C
Properties
Complexity:
204
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:
3
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:
56A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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