3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one

C21H15ClN3O2+ — CID 134098456

IUPAC3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1-n1[nH][n+](-c2ccccc2)cc1=O
InChIInChI=1S/C21H14ClN3O2/c22-16-11-12-19(18(13-16)21(27)15-7-3-1-4-8-15)25-20(26)14-24(23-25)17-9-5-2-6-10-17/h1-14H/p+1
InChIKeyYIBKLHPMDNZWIR-UHFFFAOYSA-O
MW376.82 g/mol
LogP3.33
Rot. Bonds4

About 3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one

3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one (PubChem CID 134098456) has the molecular formula C21H15ClN3O2+ and a molecular weight of 376.82 g/mol. Its IUPAC name is 3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one.

Molecular Properties

Compound Name3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one
PubChem CID134098456
Molecular FormulaC21H15ClN3O2+
Molecular Weight376.82 g/mol
Exact Mass376.08
IUPAC Name3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1-n1[nH][n+](-c2ccccc2)cc1=O
InChIInChI=1S/C21H14ClN3O2/c22-16-11-12-19(18(13-16)21(27)15-7-3-1-4-8-15)25-20(26)14-24(23-25)17-9-5-2-6-10-17/h1-14H/p+1
InChIKeyYIBKLHPMDNZWIR-UHFFFAOYSA-O
XLogP3.33
TPSA58.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.33
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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Related Compounds

2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 3110126
(1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11896118
17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3114420
2-benzoyl-4-chlorobenzenesulfonyl chloride
CID 2756600
[5-(5-chloro-2-hydroxybenzoyl)-2-morpholin-4-ylphenyl]-phenylmethanone
CID 132537191
2-benzoyl-5-chlorobenzenesulfonyl chloride
CID 154105826
2-(2-benzoyl-4-chlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3812241
(3aR,4S,7aS)-2-(2-benzoyl-4-chlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11892758
2,3-dibenzoyl-7-chloroxanthen-9-one
CID 10646706
[2-(2-amino-5-chlorophenyl)phenyl]-phenylmethanone
CID 139344273
[4-chloro-2-(6-chloro-3-hydroxyindol-1-yl)phenyl]-phenylmethanone
CID 68630520
(3-benzoyl-4-chlorophenyl)-(4-chlorophenyl)methanone
CID 18951954

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one?
The IUPAC name of 3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one (CID 134098456) is 3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one.
What is the SMILES notation for 3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one?
The canonical SMILES for 3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one is O=C(c1ccccc1)c1cc(Cl)ccc1-n1[nH][n+](-c2ccccc2)cc1=O.
What is the InChIKey of 3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one?
The InChIKey is YIBKLHPMDNZWIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H14ClN3O2/c22-16-11-12-19(18(13-16)21(27)15-7-3-1-4-8-15)25-20(26)14-24(23-25)17-9-5-2-6-10-17/h1-14H/p+1.
What are the key properties of 3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one?
3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one has a molecular weight of 376.82 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoyl-4-chlorophenyl)-1-phenyl-2H-triazol-1-ium-4-one is sourced from PubChem (CID 134098456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).