(9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C25H22ClFN4O2S — CID 136806845

IUPAC(9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCC(=O)c3ccc(F)cc3)nn1[C@H]2c1cccc(Cl)c1
InChIInChI=1S/C25H22ClFN4O2S/c1-25(2)11-18-21(19(32)12-25)22(15-4-3-5-16(26)10-15)31-23(28-18)29-24(30-31)34-13-20(33)14-6-8-17(27)9-7-14/h3-10,22H,11-13H2,1-2H3,(H,28,29,30)/t22-/m0/s1
InChIKeyWHGXWRYZYLVJCL-QFIPXVFZSA-N
MW497.00 g/mol
LogP5.70
Rot. Bonds5

About (9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136806845) has the molecular formula C25H22ClFN4O2S and a molecular weight of 497.00 g/mol. Its IUPAC name is (9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136806845
Molecular FormulaC25H22ClFN4O2S
Molecular Weight497.00 g/mol
Exact Mass496.11
IUPAC Name(9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCC(=O)c3ccc(F)cc3)nn1[C@H]2c1cccc(Cl)c1
InChIInChI=1S/C25H22ClFN4O2S/c1-25(2)11-18-21(19(32)12-25)22(15-4-3-5-16(26)10-15)31-23(28-18)29-24(30-31)34-13-20(33)14-6-8-17(27)9-7-14/h3-10,22H,11-13H2,1-2H3,(H,28,29,30)/t22-/m0/s1
InChIKeyWHGXWRYZYLVJCL-QFIPXVFZSA-N
XLogP5.70
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9R)-9-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136807033
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135572974
(9S)-9-(3-chlorophenyl)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136807075
(9R)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136807028
(9R)-9-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136720272
(9R)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761623
9-[3-[(4-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696213
9-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696211
9-(3-chlorophenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160635
2-benzylsulfanyl-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3380567
9-(4-fluorophenyl)-6,6-dimethyl-2-pentylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573023
(9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806909

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136806845) is (9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(SCC(=O)c3ccc(F)cc3)nn1[C@H]2c1cccc(Cl)c1.
What is the InChIKey of (9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is WHGXWRYZYLVJCL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22ClFN4O2S/c1-25(2)11-18-21(19(32)12-25)22(15-4-3-5-16(26)10-15)31-23(28-18)29-24(30-31)34-13-20(33)14-6-8-17(27)9-7-14/h3-10,22H,11-13H2,1-2H3,(H,28,29,30)/t22-/m0/s1.
What are the key properties of (9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 497.00 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136806845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).