N-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide

C27H20ClN4O+ — CID 10671291

IUPACN-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide
SMILESO=C(Nn1c(-c2ccc(Cl)cc2)n[n+](-c2ccccc2)c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C27H19ClN4O/c28-23-18-16-20(17-19-23)25-29-31(24-14-8-3-9-15-24)27(22-12-6-2-7-13-22)32(25)30-26(33)21-10-4-1-5-11-21/h1-19H/p+1
InChIKeyFTKXCKIWVFEJTH-UHFFFAOYSA-O
MW451.94 g/mol
LogP5.53
Rot. Bonds5

About N-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide

N-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide (PubChem CID 10671291) has the molecular formula C27H20ClN4O+ and a molecular weight of 451.94 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide
PubChem CID10671291
Molecular FormulaC27H20ClN4O+
Molecular Weight451.94 g/mol
Exact Mass451.13
IUPAC NameN-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide
SMILESO=C(Nn1c(-c2ccc(Cl)cc2)n[n+](-c2ccccc2)c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C27H19ClN4O/c28-23-18-16-20(17-19-23)25-29-31(24-14-8-3-9-15-24)27(22-12-6-2-7-13-22)32(25)30-26(33)21-10-4-1-5-11-21/h1-19H/p+1
InChIKeyFTKXCKIWVFEJTH-UHFFFAOYSA-O
XLogP5.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide?
The IUPAC name of N-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide (CID 10671291) is N-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide is O=C(Nn1c(-c2ccc(Cl)cc2)n[n+](-c2ccccc2)c1-c1ccccc1)c1ccccc1.
What is the InChIKey of N-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide?
The InChIKey is FTKXCKIWVFEJTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H19ClN4O/c28-23-18-16-20(17-19-23)25-29-31(24-14-8-3-9-15-24)27(22-12-6-2-7-13-22)32(25)30-26(33)21-10-4-1-5-11-21/h1-19H/p+1.
What are the key properties of N-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide?
N-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide has a molecular weight of 451.94 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-1,5-diphenyl-1,2,4-triazol-1-ium-4-yl]benzamide is sourced from PubChem (CID 10671291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).