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876715-37-6 | 3-(1H-1,2,4-Triazol-5-yl);benzoic acid
CAS No: 876715-37-6 Catalog No: AG004H6A MDL No:MFCD07643205
Product Description
Catalog Number:
AG004H6A
Chemical Name:
3-(1H-1,2,4-Triazol-5-yl);benzoic acid
CAS Number:
876715-37-6
Molecular Formula:
C9H7N3O2
Molecular Weight:
189.1708
MDL Number:
MFCD07643205
IUPAC Name:
3-(1H-1,2,4-triazol-5-yl)benzoic acid
InChI:
InChI=1S/C9H7N3O2/c13-9(14)7-3-1-2-6(4-7)8-10-5-11-12-8/h1-5H,(H,13,14)(H,10,11,12)
InChI Key:
SCWSKIDSSDPELO-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)c1ncn[nH]1
Properties
Complexity:
222
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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