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1368819-46-8 | Benzoic acid, 4-(5-methyl-1H-1,2,4-triazol-1-yl)-
CAS No: 1368819-46-8 Catalog No: AG0012IM MDL No:MFCD21997471
Product Description
Catalog Number:
AG0012IM
Chemical Name:
Benzoic acid, 4-(5-methyl-1H-1,2,4-triazol-1-yl)-
CAS Number:
1368819-46-8
Molecular Formula:
C10H9N3O2
Molecular Weight:
203.1974
MDL Number:
MFCD21997471
IUPAC Name:
4-(5-methyl-1,2,4-triazol-1-yl)benzoic acid
InChI:
InChI=1S/C10H9N3O2/c1-7-11-6-12-13(7)9-4-2-8(3-5-9)10(14)15/h2-6H,1H3,(H,14,15)
InChI Key:
ATRRAGXPNKDBRA-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)n1ncnc1C
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.069g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
203.201g/mol
Monoisotopic Mass:
203.069g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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