2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H21ClN4O — CID 16652660

IUPAC2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)c1ccc(C2CC(=O)c3cn4nc(-c5ccc(Cl)cc5)nc4nc3C2)cc1
InChIInChI=1S/C24H21ClN4O/c1-14(2)15-3-5-16(6-4-15)18-11-21-20(22(30)12-18)13-29-24(26-21)27-23(28-29)17-7-9-19(25)10-8-17/h3-10,13-14,18H,11-12H2,1-2H3
InChIKeyZNLGISIBZKCYCJ-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.48
Rot. Bonds3

About 2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 16652660) has the molecular formula C24H21ClN4O and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID16652660
Molecular FormulaC24H21ClN4O
Molecular Weight416.91 g/mol
Exact Mass416.14
IUPAC Name2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)c1ccc(C2CC(=O)c3cn4nc(-c5ccc(Cl)cc5)nc4nc3C2)cc1
InChIInChI=1S/C24H21ClN4O/c1-14(2)15-3-5-16(6-4-15)18-11-21-20(22(30)12-18)13-29-24(26-21)27-23(28-29)17-7-9-19(25)10-8-17/h3-10,13-14,18H,11-12H2,1-2H3
InChIKeyZNLGISIBZKCYCJ-UHFFFAOYSA-N
XLogP5.48
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 16652660) is 2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC(C)c1ccc(C2CC(=O)c3cn4nc(-c5ccc(Cl)cc5)nc4nc3C2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ZNLGISIBZKCYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O/c1-14(2)15-3-5-16(6-4-15)18-11-21-20(22(30)12-18)13-29-24(26-21)27-23(28-29)17-7-9-19(25)10-8-17/h3-10,13-14,18H,11-12H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 416.91 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 16652660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).