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

C18H20N4OS — CID 135881708

IUPAC(6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)cc1
InChIInChI=1S/C18H20N4OS/c1-10-8-14-16(15(23)9-10)17(12-4-6-13(24-3)7-5-12)22-18(20-14)19-11(2)21-22/h4-7,10,17H,8-9H2,1-3H3,(H,19,20,21)/t10-,17-/m0/s1
InChIKeyCOMDLVGFFATOJH-BTDLBPIBSA-N
MW340.45 g/mol
LogP3.58
Rot. Bonds2

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

(6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135881708) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is (6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135881708
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name(6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)cc1
InChIInChI=1S/C18H20N4OS/c1-10-8-14-16(15(23)9-10)17(12-4-6-13(24-3)7-5-12)22-18(20-14)19-11(2)21-22/h4-7,10,17H,8-9H2,1-3H3,(H,19,20,21)/t10-,17-/m0/s1
InChIKeyCOMDLVGFFATOJH-BTDLBPIBSA-N
XLogP3.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,9R)-9-(4-fluorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934240
(6S,9S)-9-(4-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136750736
(6S,9R)-2,6-dimethyl-9-pyridin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904483
(6R,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934248
(6S,9R)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937546
(6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934247
(6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904601
(6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904599
(6R,9R)-2,6-dimethyl-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904564
(6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904621
(6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934293
9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135735377

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135881708) is (6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)cc1.
What is the InChIKey of (6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is COMDLVGFFATOJH-BTDLBPIBSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-10-8-14-16(15(23)9-10)17(12-4-6-13(24-3)7-5-12)22-18(20-14)19-11(2)21-22/h4-7,10,17H,8-9H2,1-3H3,(H,19,20,21)/t10-,17-/m0/s1.
What are the key properties of (6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 340.45 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135881708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).