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1245643-93-9 | 1H-1,2,4-Triazole-3-carboxylic acid, 1-(3,5-dimethylphenyl)-, ethyl ester
CAS No: 1245643-93-9 Catalog No: AG000M8Z MDL No:
Product Description
Catalog Number:
AG000M8Z
Chemical Name:
1H-1,2,4-Triazole-3-carboxylic acid, 1-(3,5-dimethylphenyl)-, ethyl ester
CAS Number:
1245643-93-9
Molecular Formula:
C13H15N3O2
Molecular Weight:
245.2771
IUPAC Name:
ethyl 1-(3,5-dimethylphenyl)-1,2,4-triazole-3-carboxylate
InChI:
InChI=1S/C13H15N3O2/c1-4-18-13(17)12-14-8-16(15-12)11-6-9(2)5-10(3)7-11/h5-8H,4H2,1-3H3
InChI Key:
VCJPJUGNIYWFQC-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ncn(n1)c1cc(C)cc(c1)C
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
245.282g/mol
Monoisotopic Mass:
245.116g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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