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

C20H17ClN4O3 — CID 155903034

IUPAC4-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2ncn(Cc3cc4cc(OC)ccc4nc3Cl)c2=O)cc1
InChIInChI=1S/C20H17ClN4O3/c1-27-16-5-3-15(4-6-16)25-20(26)24(12-22-25)11-14-9-13-10-17(28-2)7-8-18(13)23-19(14)21/h3-10,12H,11H2,1-2H3
InChIKeyPVRWRFMPNLKREX-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.30
Rot. Bonds5

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

4-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one (PubChem CID 155903034) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 4-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one
PubChem CID155903034
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name4-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2ncn(Cc3cc4cc(OC)ccc4nc3Cl)c2=O)cc1
InChIInChI=1S/C20H17ClN4O3/c1-27-16-5-3-15(4-6-16)25-20(26)24(12-22-25)11-14-9-13-10-17(28-2)7-8-18(13)23-19(14)21/h3-10,12H,11H2,1-2H3
InChIKeyPVRWRFMPNLKREX-UHFFFAOYSA-N
XLogP3.30
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one (CID 155903034) is 4-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one is COc1ccc(-n2ncn(Cc3cc4cc(OC)ccc4nc3Cl)c2=O)cc1.
What is the InChIKey of 4-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one?
The InChIKey is PVRWRFMPNLKREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-27-16-5-3-15(4-6-16)25-20(26)24(12-22-25)11-14-9-13-10-17(28-2)7-8-18(13)23-19(14)21/h3-10,12H,11H2,1-2H3.
What are the key properties of 4-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one?
4-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one has a molecular weight of 396.83 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-(4-methoxyphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155903034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).