2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one

C17H13ClN3O+ — CID 54548432

IUPAC2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one
SMILESCc1cc2c(=O)n(-c3ccc(Cl)cc3)[nH][n+]2c2ccccc12
InChIInChI=1S/C17H12ClN3O/c1-11-10-16-17(22)20(13-8-6-12(18)7-9-13)19-21(16)15-5-3-2-4-14(11)15/h2-10H,1H3/p+1
InChIKeyZIEYDNBJZNLHPB-UHFFFAOYSA-O
MW310.76 g/mol
LogP3.02
Rot. Bonds1

About 2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one

2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one (PubChem CID 54548432) has the molecular formula C17H13ClN3O+ and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one
PubChem CID54548432
Molecular FormulaC17H13ClN3O+
Molecular Weight310.76 g/mol
Exact Mass310.07
IUPAC Name2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one
SMILESCc1cc2c(=O)n(-c3ccc(Cl)cc3)[nH][n+]2c2ccccc12
InChIInChI=1S/C17H12ClN3O/c1-11-10-16-17(22)20(13-8-6-12(18)7-9-13)19-21(16)15-5-3-2-4-14(11)15/h2-10H,1H3/p+1
InChIKeyZIEYDNBJZNLHPB-UHFFFAOYSA-O
XLogP3.02
TPSA41.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one (CID 54548432) is 2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one is Cc1cc2c(=O)n(-c3ccc(Cl)cc3)[nH][n+]2c2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one?
The InChIKey is ZIEYDNBJZNLHPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12ClN3O/c1-11-10-16-17(22)20(13-8-6-12(18)7-9-13)19-21(16)15-5-3-2-4-14(11)15/h2-10H,1H3/p+1.
What are the key properties of 2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one?
2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one has a molecular weight of 310.76 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-1H-triazolo[1,5-a]quinolin-10-ium-3-one is sourced from PubChem (CID 54548432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).