2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C27H29ClN4OS — CID 3954105

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1
InChIInChI=1S/C27H29ClN4OS/c1-16(2)17-9-11-18(12-10-17)24-23-21(13-27(3,4)14-22(23)33)29-25-30-26(31-32(24)25)34-15-19-7-5-6-8-20(19)28/h5-12,16,24H,13-15H2,1-4H3,(H,29,30,31)
InChIKeyGUTWOZMWHIJNSY-UHFFFAOYSA-N
MW493.08 g/mol
LogP7.01
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3954105) has the molecular formula C27H29ClN4OS and a molecular weight of 493.08 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3954105
Molecular FormulaC27H29ClN4OS
Molecular Weight493.08 g/mol
Exact Mass492.18
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1
InChIInChI=1S/C27H29ClN4OS/c1-16(2)17-9-11-18(12-10-17)24-23-21(13-27(3,4)14-22(23)33)29-25-30-26(31-32(24)25)34-15-19-7-5-6-8-20(19)28/h5-12,16,24H,13-15H2,1-4H3,(H,29,30,31)
InChIKeyGUTWOZMWHIJNSY-UHFFFAOYSA-N
XLogP7.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.08
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-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)-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
9-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135663646
2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-[4-(3-methylbutoxy)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135790119
6,6-dimethyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4893407
9-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135790118
(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)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405452
(9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405926
2-[(2-chlorophenyl)methylsulfanyl]-9-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135665037
(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)-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
9-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135664629

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3954105) is 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is GUTWOZMWHIJNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4OS/c1-16(2)17-9-11-18(12-10-17)24-23-21(13-27(3,4)14-22(23)33)29-25-30-26(31-32(24)25)34-15-19-7-5-6-8-20(19)28/h5-12,16,24H,13-15H2,1-4H3,(H,29,30,31).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 493.08 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3954105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).