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876715-40-1 | 4-(1H-1,2,4-TRIAZOL-5-YL)BENZOIC ACID
CAS No: 876715-40-1 Catalog No: AG004KH7 MDL No:MFCD07643206
Product Description
Catalog Number:
AG004KH7
Chemical Name:
4-(1H-1,2,4-TRIAZOL-5-YL)BENZOIC ACID
CAS Number:
876715-40-1
Molecular Formula:
C9H7N3O2
Molecular Weight:
189.1708
MDL Number:
MFCD07643206
IUPAC Name:
4-(1H-1,2,4-triazol-5-yl)benzoic acid
InChI:
InChI=1S/C9H7N3O2/c13-9(14)7-3-1-6(2-4-7)8-10-5-11-12-8/h1-5H,(H,13,14)(H,10,11,12)
InChI Key:
BNQHSXYQJHXBMM-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)c1ncn[nH]1
Properties
Complexity:
214
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.054g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
189.174g/mol
Monoisotopic Mass:
189.054g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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