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1245645-50-4 | 1H-1,2,4-Triazole-3-carboxylic acid, 1-(3-methoxyphenyl)-, ethyl ester
CAS No: 1245645-50-4 Catalog No: AG000MAO MDL No:
Product Description
Catalog Number:
AG000MAO
Chemical Name:
1H-1,2,4-Triazole-3-carboxylic acid, 1-(3-methoxyphenyl)-, ethyl ester
CAS Number:
1245645-50-4
Molecular Formula:
C12H13N3O3
Molecular Weight:
247.2499
IUPAC Name:
ethyl 1-(3-methoxyphenyl)-1,2,4-triazole-3-carboxylate
InChI:
InChI=1S/C12H13N3O3/c1-3-18-12(16)11-13-8-15(14-11)9-5-4-6-10(7-9)17-2/h4-8H,3H2,1-2H3
InChI Key:
UTXDEGUMNFEZOQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ncn(n1)c1cccc(c1)OC
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.096g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.254g/mol
Monoisotopic Mass:
247.096g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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