N-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide

C17H16ClN4O+ — CID 11267385

IUPACN-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide
SMILESCc1nn(-c2ccc(Cl)cc2)[n+](NC(=O)c2ccccc2)c1C
InChIInChI=1S/C17H15ClN4O/c1-12-13(2)21(20-17(23)14-6-4-3-5-7-14)22(19-12)16-10-8-15(18)9-11-16/h3-11H,1-2H3/p+1
InChIKeyHDHWXZDVIZMKFM-UHFFFAOYSA-O
MW327.80 g/mol
LogP2.81
Rot. Bonds3

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

N-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide (PubChem CID 11267385) has the molecular formula C17H16ClN4O+ and a molecular weight of 327.80 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide
PubChem CID11267385
Molecular FormulaC17H16ClN4O+
Molecular Weight327.80 g/mol
Exact Mass327.10
IUPAC NameN-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide
SMILESCc1nn(-c2ccc(Cl)cc2)[n+](NC(=O)c2ccccc2)c1C
InChIInChI=1S/C17H15ClN4O/c1-12-13(2)21(20-17(23)14-6-4-3-5-7-14)22(19-12)16-10-8-15(18)9-11-16/h3-11H,1-2H3/p+1
InChIKeyHDHWXZDVIZMKFM-UHFFFAOYSA-O
XLogP2.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 52.81
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-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide (CID 11267385) is N-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide is Cc1nn(-c2ccc(Cl)cc2)[n+](NC(=O)c2ccccc2)c1C.
What is the InChIKey of N-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide?
The InChIKey is HDHWXZDVIZMKFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15ClN4O/c1-12-13(2)21(20-17(23)14-6-4-3-5-7-14)22(19-12)16-10-8-15(18)9-11-16/h3-11H,1-2H3/p+1.
What are the key properties of N-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide?
N-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide has a molecular weight of 327.80 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide is sourced from PubChem (CID 11267385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).