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

C25H24N4O — CID 29108985

IUPAC(6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc(-c2nc3nc4c(cn3n2)C(=O)C[C@H](c2ccc(C(C)C)cc2)C4)cc1
InChIInChI=1S/C25H24N4O/c1-15(2)17-8-10-18(11-9-17)20-12-22-21(23(30)13-20)14-29-25(26-22)27-24(28-29)19-6-4-16(3)5-7-19/h4-11,14-15,20H,12-13H2,1-3H3/t20-/m1/s1
InChIKeyCQLPFNUVFGJGHY-HXUWFJFHSA-N
MW396.49 g/mol
LogP5.14
Rot. Bonds3

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

(6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29108985) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is (6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID29108985
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc(-c2nc3nc4c(cn3n2)C(=O)C[C@H](c2ccc(C(C)C)cc2)C4)cc1
InChIInChI=1S/C25H24N4O/c1-15(2)17-8-10-18(11-9-17)20-12-22-21(23(30)13-20)14-29-25(26-22)27-24(28-29)19-6-4-16(3)5-7-19/h4-11,14-15,20H,12-13H2,1-3H3/t20-/m1/s1
InChIKeyCQLPFNUVFGJGHY-HXUWFJFHSA-N
XLogP5.14
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 16652663
2-(4-chlorophenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 16652660
(6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100674
(6R)-2-(4-chlorophenyl)-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100671
(6R)-2-[(4-methylphenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108995
(6R)-2-ethyl-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 7647779
2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17197639
(6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156663
(6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 25421022
2-(4-methoxyphenyl)-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035365
(6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29109001
6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 16652597

Frequently Asked Questions

What is the IUPAC name of (6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29108985) is (6R)-2-(4-methylphenyl)-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 (6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc(-c2nc3nc4c(cn3n2)C(=O)C[C@H](c2ccc(C(C)C)cc2)C4)cc1.
What is the InChIKey of (6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is CQLPFNUVFGJGHY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24N4O/c1-15(2)17-8-10-18(11-9-17)20-12-22-21(23(30)13-20)14-29-25(26-22)27-24(28-29)19-6-4-16(3)5-7-19/h4-11,14-15,20H,12-13H2,1-3H3/t20-/m1/s1.
What are the key properties of (6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 396.49 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29108985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).