1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H22N4O3 — CID 22516406

IUPAC1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c1OC
InChIInChI=1S/C25H22N4O3/c1-31-21-14-8-12-19(22(21)32-2)23-26-27-25-28(16-15-17-9-4-3-5-10-17)24(30)18-11-6-7-13-20(18)29(23)25/h3-14H,15-16H2,1-2H3
InChIKeyQNKDVLSTJSSXKE-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.97
Rot. Bonds6

About 1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22516406) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID22516406
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c1OC
InChIInChI=1S/C25H22N4O3/c1-31-21-14-8-12-19(22(21)32-2)23-26-27-25-28(16-15-17-9-4-3-5-10-17)24(30)18-11-6-7-13-20(18)29(23)25/h3-14H,15-16H2,1-2H3
InChIKeyQNKDVLSTJSSXKE-UHFFFAOYSA-N
XLogP3.97
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-(2-phenylethyl)-1-thiophen-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18590345
1-methylsulfanyl-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162661923
3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16801035
1-[(2-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298540
4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22516321
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773876
4-benzyl-1-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16515928
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 16516015
4-(3-methoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60529240
4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7125865
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298541

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22516406) is 1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1cccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is QNKDVLSTJSSXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-31-21-14-8-12-19(22(21)32-2)23-26-27-25-28(16-15-17-9-4-3-5-10-17)24(30)18-11-6-7-13-20(18)29(23)25/h3-14H,15-16H2,1-2H3.
What are the key properties of 1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 426.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22516406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).