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116850-69-2 | 4H-1,2,4-Triazole, 3-(4-methoxyphenyl)-4-methyl-5-(methylsulfonyl)-
CAS No: 116850-69-2 Catalog No: AG000DAI MDL No:
Product Description
Catalog Number:
AG000DAI
Chemical Name:
4H-1,2,4-Triazole, 3-(4-methoxyphenyl)-4-methyl-5-(methylsulfonyl)-
CAS Number:
116850-69-2
Molecular Formula:
C11H13N3O3S
Molecular Weight:
267.3042
IUPAC Name:
3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole
InChI:
InChI=1S/C11H13N3O3S/c1-14-10(12-13-11(14)18(3,15)16)8-4-6-9(17-2)7-5-8/h4-7H,1-3H3
InChI Key:
GNHBSIFYQATKHI-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1nnc(n1C)S(=O)(=O)C
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.068g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
267.303g/mol
Monoisotopic Mass:
267.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
82.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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