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

C23H20N4O — CID 29100674

IUPAC(6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc(-c2nc3nc4c(cn3n2)C(=O)C[C@@H](c2ccc(C)cc2)C4)cc1
InChIInChI=1S/C23H20N4O/c1-14-3-7-16(8-4-14)18-11-20-19(21(28)12-18)13-27-23(24-20)25-22(26-27)17-9-5-15(2)6-10-17/h3-10,13,18H,11-12H2,1-2H3/t18-/m0/s1
InChIKeyQJKYILHVCMKLFV-SFHVURJKSA-N
MW368.44 g/mol
LogP4.32
Rot. Bonds2

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

(6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29100674) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is (6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID29100674
Molecular FormulaC23H20N4O
Molecular Weight368.44 g/mol
Exact Mass368.16
IUPAC Name(6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc(-c2nc3nc4c(cn3n2)C(=O)C[C@@H](c2ccc(C)cc2)C4)cc1
InChIInChI=1S/C23H20N4O/c1-14-3-7-16(8-4-14)18-11-20-19(21(28)12-18)13-27-23(24-20)25-22(26-27)17-9-5-15(2)6-10-17/h3-10,13,18H,11-12H2,1-2H3/t18-/m0/s1
InChIKeyQJKYILHVCMKLFV-SFHVURJKSA-N
XLogP4.32
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-2-(4-chlorophenyl)-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100671
2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 16652663
(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
2-(4-chlorophenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17197639
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)-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
6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 16652597
(6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108853
(6S)-6-(4-methoxyphenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108906
(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-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100686

Frequently Asked Questions

What is the IUPAC name of (6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29100674) is (6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S)-2,6-bis(4-methylphenyl)-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)cc2)C4)cc1.
What is the InChIKey of (6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is QJKYILHVCMKLFV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20N4O/c1-14-3-7-16(8-4-14)18-11-20-19(21(28)12-18)13-27-23(24-20)25-22(26-27)17-9-5-15(2)6-10-17/h3-10,13,18H,11-12H2,1-2H3/t18-/m0/s1.
What are the key properties of (6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 368.44 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29100674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).