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1245644-75-0 | 1H-1,2,4-Triazole-3-carboxylic acid, 1-(3,5-dimethylphenyl)-
CAS No: 1245644-75-0 Catalog No: AG000M9Z MDL No:
Product Description
Catalog Number:
AG000M9Z
Chemical Name:
1H-1,2,4-Triazole-3-carboxylic acid, 1-(3,5-dimethylphenyl)-
CAS Number:
1245644-75-0
Molecular Formula:
C11H11N3O2
Molecular Weight:
217.2239
IUPAC Name:
1-(3,5-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid
InChI:
InChI=1S/C11H11N3O2/c1-7-3-8(2)5-9(4-7)14-6-12-10(13-14)11(15)16/h3-6H,1-2H3,(H,15,16)
InChI Key:
TXVRZNWFBUXHPX-UHFFFAOYSA-N
SMILES:
OC(=O)c1ncn(n1)c1cc(C)cc(c1)C
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.085g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
217.228g/mol
Monoisotopic Mass:
217.085g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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