5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide

C22H14ClF3N4O2 — CID 118710474

IUPAC5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3cccc(Cl)c3)nn2)ccc1O
InChIInChI=1S/C22H14ClF3N4O2/c23-15-5-1-3-13(9-15)19-12-30(29-28-19)17-7-8-20(31)18(11-17)21(32)27-16-6-2-4-14(10-16)22(24,25)26/h1-12,31H,(H,27,32)
InChIKeyPDQYEZOOPKFZLL-UHFFFAOYSA-N
MW458.83 g/mol
LogP5.56
Rot. Bonds4

About 5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide

5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 118710474) has the molecular formula C22H14ClF3N4O2 and a molecular weight of 458.83 g/mol. Its IUPAC name is 5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID118710474
Molecular FormulaC22H14ClF3N4O2
Molecular Weight458.83 g/mol
Exact Mass458.08
IUPAC Name5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3cccc(Cl)c3)nn2)ccc1O
InChIInChI=1S/C22H14ClF3N4O2/c23-15-5-1-3-13(9-15)19-12-30(29-28-19)17-7-8-20(31)18(11-17)21(32)27-16-6-2-4-14(10-16)22(24,25)26/h1-12,31H,(H,27,32)
InChIKeyPDQYEZOOPKFZLL-UHFFFAOYSA-N
XLogP5.56
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.83
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide (CID 118710474) is 5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3cccc(Cl)c3)nn2)ccc1O.
What is the InChIKey of 5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PDQYEZOOPKFZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O2/c23-15-5-1-3-13(9-15)19-12-30(29-28-19)17-7-8-20(31)18(11-17)21(32)27-16-6-2-4-14(10-16)22(24,25)26/h1-12,31H,(H,27,32).
What are the key properties of 5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 458.83 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chlorophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118710474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).