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

C21H15ClN4O — CID 17197639

IUPAC2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccccc2)Cc2nc3nc(-c4ccc(Cl)cc4)nn3cc21
InChIInChI=1S/C21H15ClN4O/c22-16-8-6-14(7-9-16)20-24-21-23-18-10-15(13-4-2-1-3-5-13)11-19(27)17(18)12-26(21)25-20/h1-9,12,15H,10-11H2
InChIKeyJIFDFHZZXYQLFN-UHFFFAOYSA-N
MW374.83 g/mol
LogP4.36
Rot. Bonds2

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

2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 17197639) has the molecular formula C21H15ClN4O and a molecular weight of 374.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID17197639
Molecular FormulaC21H15ClN4O
Molecular Weight374.83 g/mol
Exact Mass374.09
IUPAC Name2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccccc2)Cc2nc3nc(-c4ccc(Cl)cc4)nn3cc21
InChIInChI=1S/C21H15ClN4O/c22-16-8-6-14(7-9-16)20-24-21-23-18-10-15(13-4-2-1-3-5-13)11-19(27)17(18)12-26(21)25-20/h1-9,12,15H,10-11H2
InChIKeyJIFDFHZZXYQLFN-UHFFFAOYSA-N
XLogP4.36
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.36
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-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 17197639) is 2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CC(c2ccccc2)Cc2nc3nc(-c4ccc(Cl)cc4)nn3cc21.
What is the InChIKey of 2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is JIFDFHZZXYQLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O/c22-16-8-6-14(7-9-16)20-24-21-23-18-10-15(13-4-2-1-3-5-13)11-19(27)17(18)12-26(21)25-20/h1-9,12,15H,10-11H2.
What are the key properties of 2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 374.83 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 17197639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).