(9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C21H24N4O2S — CID 135701517

IUPAC(9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESC=CCSc1nc2n(n1)[C@@H](c1ccc(OC)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H24N4O2S/c1-5-10-28-20-23-19-22-15-11-21(2,3)12-16(26)17(15)18(25(19)24-20)13-6-8-14(27-4)9-7-13/h5-9,18H,1,10-12H2,2-4H3,(H,22,23,24)/t18-/m0/s1
InChIKeyFTWLVZLRAUSHFF-SFHVURJKSA-N
MW396.52 g/mol
LogP4.22
Rot. Bonds5

About (9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135701517) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135701517
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESC=CCSc1nc2n(n1)[C@@H](c1ccc(OC)cc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H24N4O2S/c1-5-10-28-20-23-19-22-15-11-21(2,3)12-16(26)17(15)18(25(19)24-20)13-6-8-14(27-4)9-7-13/h5-9,18H,1,10-12H2,2-4H3,(H,22,23,24)/t18-/m0/s1
InChIKeyFTWLVZLRAUSHFF-SFHVURJKSA-N
XLogP4.22
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

9-(4-methoxyphenyl)-2-prop-2-enylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3930692
(9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135689662
(9S)-9-(4-ethylphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772329
(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
(9S)-9-(4-methylphenyl)-2-prop-2-enylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611572
6,6-dimethyl-9-phenyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553718
(9S)-9-(4-fluorophenyl)-2-prop-2-enylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611576
2-ethylsulfanyl-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160671
(9S)-2-ethylsulfanyl-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136674566
(9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136828450
(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611583
6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160653

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135701517) is (9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is C=CCSc1nc2n(n1)[C@@H](c1ccc(OC)cc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is FTWLVZLRAUSHFF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-5-10-28-20-23-19-22-15-11-21(2,3)12-16(26)17(15)18(25(19)24-20)13-6-8-14(27-4)9-7-13/h5-9,18H,1,10-12H2,2-4H3,(H,22,23,24)/t18-/m0/s1.
What are the key properties of (9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 396.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135701517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).