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

C23H17ClN4O — CID 7125868

IUPAC1-(4-chlorophenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3ccc(Cl)cc3)nnc2n1CCc1ccccc1
InChIInChI=1S/C23H17ClN4O/c24-18-12-10-17(11-13-18)21-25-26-23-27(15-14-16-6-2-1-3-7-16)22(29)19-8-4-5-9-20(19)28(21)23/h1-13H,14-15H2
InChIKeyKUVWPFQABOFXDS-UHFFFAOYSA-N
MW400.87 g/mol
LogP4.61
Rot. Bonds4

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

1-(4-chlorophenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 7125868) has the molecular formula C23H17ClN4O and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID7125868
Molecular FormulaC23H17ClN4O
Molecular Weight400.87 g/mol
Exact Mass400.11
IUPAC Name1-(4-chlorophenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3ccc(Cl)cc3)nnc2n1CCc1ccccc1
InChIInChI=1S/C23H17ClN4O/c24-18-12-10-17(11-13-18)21-25-26-23-27(15-14-16-6-2-1-3-7-16)22(29)19-8-4-5-9-20(19)28(21)23/h1-13H,14-15H2
InChIKeyKUVWPFQABOFXDS-UHFFFAOYSA-N
XLogP4.61
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(4-chlorophenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 7125868) is 1-(4-chlorophenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(-c3ccc(Cl)cc3)nnc2n1CCc1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is KUVWPFQABOFXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O/c24-18-12-10-17(11-13-18)21-25-26-23-27(15-14-16-6-2-1-3-7-16)22(29)19-8-4-5-9-20(19)28(21)23/h1-13H,14-15H2.
What are the key properties of 1-(4-chlorophenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(4-chlorophenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 400.87 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 7125868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).