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114462-80-5 | 1H-1,2,3-Triazole-5-acetic acid, 1-(2,4-dichlorophenyl)-4-(methoxycarbonyl)-, methyl ester
CAS No: 114462-80-5 Catalog No: AG000EGZ MDL No:
Product Description
Catalog Number:
AG000EGZ
Chemical Name:
1H-1,2,3-Triazole-5-acetic acid, 1-(2,4-dichlorophenyl)-4-(methoxycarbonyl)-, methyl ester
CAS Number:
114462-80-5
Molecular Formula:
C13H11Cl2N3O4
Molecular Weight:
344.1501
IUPAC Name:
methyl 1-(2,4-dichlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
InChI:
InChI=1S/C13H11Cl2N3O4/c1-21-11(19)6-10-12(13(20)22-2)16-17-18(10)9-4-3-7(14)5-8(9)15/h3-5H,6H2,1-2H3
InChI Key:
LKQSVFJGJUGZGU-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1c(nnn1c1ccc(cc1Cl)Cl)C(=O)OC
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.013g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
344.148g/mol
Monoisotopic Mass:
343.013g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
83.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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