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892874-30-5 | 2-(5-Methanesulfonyl-3-phenyl-[1,2,4]triazol-4-yl)-acetic acid
CAS No: 892874-30-5 Catalog No: AG0040NY MDL No:
Product Description
Catalog Number:
AG0040NY
Chemical Name:
2-(5-Methanesulfonyl-3-phenyl-[1,2,4]triazol-4-yl)-acetic acid
CAS Number:
892874-30-5
Molecular Formula:
C11H11N3O4S
Molecular Weight:
281.2877
IUPAC Name:
2-(3-methylsulfonyl-5-phenyl-1,2,4-triazol-4-yl)acetic acid
InChI:
InChI=1S/C11H11N3O4S/c1-19(17,18)11-13-12-10(14(11)7-9(15)16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,16)
InChI Key:
KSVAMMCIUJYEPD-UHFFFAOYSA-N
SMILES:
OC(=O)Cn1c(nnc1S(=O)(=O)C)c1ccccc1
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.047g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.286g/mol
Monoisotopic Mass:
281.047g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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