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1245645-54-8 | 1H-1,2,4-Triazole-3-carboxylic acid, 1-(4-methylphenyl)-, ethyl ester
CAS No: 1245645-54-8 Catalog No: AG000MAN MDL No:
Product Description
Catalog Number:
AG000MAN
Chemical Name:
1H-1,2,4-Triazole-3-carboxylic acid, 1-(4-methylphenyl)-, ethyl ester
CAS Number:
1245645-54-8
Molecular Formula:
C12H13N3O2
Molecular Weight:
231.2505
IUPAC Name:
ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
InChI:
InChI=1S/C12H13N3O2/c1-3-17-12(16)11-13-8-15(14-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChI Key:
SMHFRCKSQJFNKL-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ncn(n1)c1ccc(cc1)C
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.101g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.255g/mol
Monoisotopic Mass:
231.101g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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