4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one

C23H20ClN7O2 — CID 164623312

IUPAC4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2ncn(Cc3cn(Cc4cc5cc(C)ccc5nc4Cl)nn3)c2=O)cc1
InChIInChI=1S/C23H20ClN7O2/c1-15-3-8-21-16(9-15)10-17(22(24)26-21)11-30-13-18(27-28-30)12-29-14-25-31(23(29)32)19-4-6-20(33-2)7-5-19/h3-10,13-14H,11-12H2,1-2H3
InChIKeyCTRAWCJPUTZOQH-UHFFFAOYSA-N
MW461.91 g/mol
LogP3.24
Rot. Bonds6

About 4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one

4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one (PubChem CID 164623312) has the molecular formula C23H20ClN7O2 and a molecular weight of 461.91 g/mol. Its IUPAC name is 4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one
PubChem CID164623312
Molecular FormulaC23H20ClN7O2
Molecular Weight461.91 g/mol
Exact Mass461.14
IUPAC Name4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2ncn(Cc3cn(Cc4cc5cc(C)ccc5nc4Cl)nn3)c2=O)cc1
InChIInChI=1S/C23H20ClN7O2/c1-15-3-8-21-16(9-15)10-17(22(24)26-21)11-30-13-18(27-28-30)12-29-14-25-31(23(29)32)19-4-6-20(33-2)7-5-19/h3-10,13-14H,11-12H2,1-2H3
InChIKeyCTRAWCJPUTZOQH-UHFFFAOYSA-N
XLogP3.24
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one (CID 164623312) is 4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one is COc1ccc(-n2ncn(Cc3cn(Cc4cc5cc(C)ccc5nc4Cl)nn3)c2=O)cc1.
What is the InChIKey of 4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one?
The InChIKey is CTRAWCJPUTZOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O2/c1-15-3-8-21-16(9-15)10-17(22(24)26-21)11-30-13-18(27-28-30)12-29-14-25-31(23(29)32)19-4-6-20(33-2)7-5-19/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one?
4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one has a molecular weight of 461.91 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-chloro-6-methylquinolin-3-yl)methyl]triazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 164623312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).