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Home > Fluorides > 1400706-94-6
1400706-94-6 | Benzoic acid, 3-fluoro-4-(5-methyl-1H-1,2,4-triazol-1-yl)-
CAS No: 1400706-94-6 Catalog No: AG001C0D MDL No:
Product Description
Catalog Number:
AG001C0D
Chemical Name:
Benzoic acid, 3-fluoro-4-(5-methyl-1H-1,2,4-triazol-1-yl)-
CAS Number:
1400706-94-6
Molecular Formula:
C10H8FN3O2
Molecular Weight:
221.1878
IUPAC Name:
3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)benzoic acid
InChI:
InChI=1S/C10H8FN3O2/c1-6-12-5-13-14(6)9-3-2-7(10(15)16)4-8(9)11/h2-5H,1H3,(H,15,16)
InChI Key:
LPKGBQHLYCGETO-UHFFFAOYSA-N
SMILES:
Fc1cc(ccc1n1ncnc1C)C(=O)O
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.06g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.191g/mol
Monoisotopic Mass:
221.06g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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