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114371-31-2 | Ethanone, 1-(3-methylphenyl)-2-(1H-1,2,4-triazol-1-yl)-
CAS No: 114371-31-2 Catalog No: AG000B7A MDL No:
Product Description
Catalog Number:
AG000B7A
Chemical Name:
Ethanone, 1-(3-methylphenyl)-2-(1H-1,2,4-triazol-1-yl)-
CAS Number:
114371-31-2
Molecular Formula:
C11H11N3O
Molecular Weight:
201.2245
IUPAC Name:
1-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone
InChI:
InChI=1S/C11H11N3O/c1-9-3-2-4-10(5-9)11(15)6-14-8-12-7-13-14/h2-5,7-8H,6H2,1H3
InChI Key:
HCIGIOOIISPLTN-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1)C(=O)Cn1cncn1
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.09g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
201.229g/mol
Monoisotopic Mass:
201.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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