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1245648-30-9 | 1H-1,2,4-Triazole-3-carboxylic acid, 1-[3-(1-methylethyl)phenyl]-
CAS No: 1245648-30-9 Catalog No: AG000MCR MDL No:
Product Description
Catalog Number:
AG000MCR
Chemical Name:
1H-1,2,4-Triazole-3-carboxylic acid, 1-[3-(1-methylethyl)phenyl]-
CAS Number:
1245648-30-9
Molecular Formula:
C12H13N3O2
Molecular Weight:
231.2505
IUPAC Name:
1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
InChI:
InChI=1S/C12H13N3O2/c1-8(2)9-4-3-5-10(6-9)15-7-13-11(14-15)12(16)17/h3-8H,1-2H3,(H,16,17)
InChI Key:
QWUHADQCUIKMRA-UHFFFAOYSA-N
SMILES:
CC(c1cccc(c1)n1cnc(n1)C(=O)O)C
Properties
Complexity:
283
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.101g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
231.255g/mol
Monoisotopic Mass:
231.101g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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