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

C24H20N4O3 — CID 135546932

IUPAC1-(2-hydroxy-3-methoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c1O
InChIInChI=1S/C24H20N4O3/c1-31-20-13-7-11-18(21(20)29)22-25-26-24-27(15-14-16-8-3-2-4-9-16)23(30)17-10-5-6-12-19(17)28(22)24/h2-13,29H,14-15H2,1H3
InChIKeyOOAASKBLWDENTD-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.67
Rot. Bonds5

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

1-(2-hydroxy-3-methoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 135546932) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(2-hydroxy-3-methoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID135546932
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name1-(2-hydroxy-3-methoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c1O
InChIInChI=1S/C24H20N4O3/c1-31-20-13-7-11-18(21(20)29)22-25-26-24-27(15-14-16-8-3-2-4-9-16)23(30)17-10-5-6-12-19(17)28(22)24/h2-13,29H,14-15H2,1H3
InChIKeyOOAASKBLWDENTD-UHFFFAOYSA-N
XLogP3.67
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(2-hydroxy-3-methoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 135546932) is 1-(2-hydroxy-3-methoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(2-hydroxy-3-methoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(2-hydroxy-3-methoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1cccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c1O.
What is the InChIKey of 1-(2-hydroxy-3-methoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is OOAASKBLWDENTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-31-20-13-7-11-18(21(20)29)22-25-26-24-27(15-14-16-8-3-2-4-9-16)23(30)17-10-5-6-12-19(17)28(22)24/h2-13,29H,14-15H2,1H3.
What are the key properties of 1-(2-hydroxy-3-methoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(2-hydroxy-3-methoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 412.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 135546932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).