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

C16H13ClN4O2 — CID 70282292

IUPAC2-(3-chlorophenyl)-4-methyl-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide
SMILESCc1nc2ccccc2[n+]2[nH]n(-c3cccc(Cl)c3)c(=O)c12.[OH-]
InChIInChI=1S/C16H11ClN4O.H2O/c1-10-15-16(22)20(12-6-4-5-11(17)9-12)19-21(15)14-8-3-2-7-13(14)18-10;/h2-9H,1H3;1H2
InChIKeyFKFDYBSPLYTBRM-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.24
Rot. Bonds1

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

2-(3-chlorophenyl)-4-methyl-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide (PubChem CID 70282292) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-methyl-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-methyl-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide
PubChem CID70282292
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name2-(3-chlorophenyl)-4-methyl-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide
SMILESCc1nc2ccccc2[n+]2[nH]n(-c3cccc(Cl)c3)c(=O)c12.[OH-]
InChIInChI=1S/C16H11ClN4O.H2O/c1-10-15-16(22)20(12-6-4-5-11(17)9-12)19-21(15)14-8-3-2-7-13(14)18-10;/h2-9H,1H3;1H2
InChIKeyFKFDYBSPLYTBRM-UHFFFAOYSA-N
XLogP2.24
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)-4-methyl-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide?
The IUPAC name of 2-(3-chlorophenyl)-4-methyl-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide (CID 70282292) is 2-(3-chlorophenyl)-4-methyl-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide.
What is the SMILES notation for 2-(3-chlorophenyl)-4-methyl-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide?
The canonical SMILES for 2-(3-chlorophenyl)-4-methyl-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide is Cc1nc2ccccc2[n+]2[nH]n(-c3cccc(Cl)c3)c(=O)c12.[OH-].
What is the InChIKey of 2-(3-chlorophenyl)-4-methyl-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide?
The InChIKey is FKFDYBSPLYTBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O.H2O/c1-10-15-16(22)20(12-6-4-5-11(17)9-12)19-21(15)14-8-3-2-7-13(14)18-10;/h2-9H,1H3;1H2.
What are the key properties of 2-(3-chlorophenyl)-4-methyl-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide?
2-(3-chlorophenyl)-4-methyl-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide has a molecular weight of 328.76 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-methyl-1H-triazolo[1,5-a]quinoxalin-10-ium-3-one hydroxide is sourced from PubChem (CID 70282292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).