(9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C27H30N4OS — CID 136806990

IUPAC(9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(C)cc4C)nn32)cc1
InChIInChI=1S/C27H30N4OS/c1-16-6-9-19(10-7-16)24-23-21(13-27(4,5)14-22(23)32)28-25-29-26(30-31(24)25)33-15-20-11-8-17(2)12-18(20)3/h6-12,24H,13-15H2,1-5H3,(H,28,29,30)/t24-/m1/s1
InChIKeyRTWLMCJVBXHMJC-XMMPIXPASA-N
MW458.63 g/mol
LogP6.15
Rot. Bonds4

About (9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136806990) has the molecular formula C27H30N4OS and a molecular weight of 458.63 g/mol. Its IUPAC name is (9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136806990
Molecular FormulaC27H30N4OS
Molecular Weight458.63 g/mol
Exact Mass458.21
IUPAC Name(9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(C)cc4C)nn32)cc1
InChIInChI=1S/C27H30N4OS/c1-16-6-9-19(10-7-16)24-23-21(13-27(4,5)14-22(23)32)28-25-29-26(30-31(24)25)33-15-20-11-8-17(2)12-18(20)3/h6-12,24H,13-15H2,1-5H3,(H,28,29,30)/t24-/m1/s1
InChIKeyRTWLMCJVBXHMJC-XMMPIXPASA-N
XLogP6.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[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

(9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806986
2-[(2,4-dimethylphenyl)methylsulfanyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573001
(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806798
(9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806997
(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)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806878
(9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806968
(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
(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
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
(9R)-9-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136882399

Frequently Asked Questions

What is the IUPAC name of (9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136806990) is (9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccc(C)cc4C)nn32)cc1.
What is the InChIKey of (9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is RTWLMCJVBXHMJC-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30N4OS/c1-16-6-9-19(10-7-16)24-23-21(13-27(4,5)14-22(23)32)28-25-29-26(30-31(24)25)33-15-20-11-8-17(2)12-18(20)3/h6-12,24H,13-15H2,1-5H3,(H,28,29,30)/t24-/m1/s1.
What are the key properties of (9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 458.63 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136806990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).