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1245643-26-8 | 1H-1,2,4-Triazole-3-carboxylic acid, 1-(3-methoxyphenyl)-
CAS No: 1245643-26-8 Catalog No: AG000M8B MDL No:
Product Description
Catalog Number:
AG000M8B
Chemical Name:
1H-1,2,4-Triazole-3-carboxylic acid, 1-(3-methoxyphenyl)-
CAS Number:
1245643-26-8
Molecular Formula:
C10H9N3O3
Molecular Weight:
219.1968
IUPAC Name:
1-(3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
InChI:
InChI=1S/C10H9N3O3/c1-16-8-4-2-3-7(5-8)13-6-11-9(12-13)10(14)15/h2-6H,1H3,(H,14,15)
InChI Key:
GTSWEBBMCYNBCL-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)n1cnc(n1)C(=O)O
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.064g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.2g/mol
Monoisotopic Mass:
219.064g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
77.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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