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

C25H22N4O3 — CID 12006036

IUPAC1-(3,4-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1OC
InChIInChI=1S/C25H22N4O3/c1-31-21-13-12-18(16-22(21)32-2)23-26-27-25-28(15-14-17-8-4-3-5-9-17)24(30)19-10-6-7-11-20(19)29(23)25/h3-13,16H,14-15H2,1-2H3
InChIKeyDVPDOKXVLZZTST-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.97
Rot. Bonds6

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

1-(3,4-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 12006036) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID12006036
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name1-(3,4-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1OC
InChIInChI=1S/C25H22N4O3/c1-31-21-13-12-18(16-22(21)32-2)23-26-27-25-28(15-14-17-8-4-3-5-9-17)24(30)19-10-6-7-11-20(19)29(23)25/h3-13,16H,14-15H2,1-2H3
InChIKeyDVPDOKXVLZZTST-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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 12006036) is 1-(3,4-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1ccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is DVPDOKXVLZZTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-31-21-13-12-18(16-22(21)32-2)23-26-27-25-28(15-14-17-8-4-3-5-9-17)24(30)19-10-6-7-11-20(19)29(23)25/h3-13,16H,14-15H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(3,4-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-(3,4-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 12006036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).