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950271-96-2 | "1-(3,4-dimethylphenyl)-1H-1,2,3-triazole-4-carboxylic acid"
CAS No: 950271-96-2 Catalog No: AG01FN5O MDL No:MFCD11168166
Product Description
Catalog Number:
AG01FN5O
Chemical Name:
"1-(3,4-dimethylphenyl)-1H-1,2,3-triazole-4-carboxylic acid"
CAS Number:
950271-96-2
Molecular Formula:
C11H11N3O2
Molecular Weight:
217.2239
MDL Number:
MFCD11168166
IUPAC Name:
1-(3,4-dimethylphenyl)triazole-4-carboxylic acid
InChI:
InChI=1S/C11H11N3O2/c1-7-3-4-9(5-8(7)2)14-6-10(11(15)16)12-13-14/h3-6H,1-2H3,(H,15,16)
InChI Key:
YEPYSFZVSIZCKJ-UHFFFAOYSA-N
SMILES:
OC(=O)c1nnn(c1)c1ccc(c(c1)C)C
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.085g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
217.228g/mol
Monoisotopic Mass:
217.085g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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