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114462-77-0 | 1H-1,2,3-Triazole-5-acetic acid, 1-(4-chlorophenyl)-4-(methoxycarbonyl)-, methyl ester
CAS No: 114462-77-0 Catalog No: AG000EH0 MDL No:MFCD00100191
Product Description
Catalog Number:
AG000EH0
Chemical Name:
1H-1,2,3-Triazole-5-acetic acid, 1-(4-chlorophenyl)-4-(methoxycarbonyl)-, methyl ester
CAS Number:
114462-77-0
Molecular Formula:
C13H12ClN3O4
Molecular Weight:
309.7051
MDL Number:
MFCD00100191
IUPAC Name:
methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
InChI:
InChI=1S/C13H12ClN3O4/c1-20-11(18)7-10-12(13(19)21-2)15-16-17(10)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3
InChI Key:
FVQVKYBLTAVZLW-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1c(nnn1c1ccc(cc1)Cl)C(=O)OC
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.052g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
309.706g/mol
Monoisotopic Mass:
309.052g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
83.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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