2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C17H15ClN4OS — CID 17228113

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1CC(=O)c2cn3nc(SCc4cccc(Cl)c4)nc3nc2C1
InChIInChI=1S/C17H15ClN4OS/c1-10-5-14-13(15(23)6-10)8-22-16(19-14)20-17(21-22)24-9-11-3-2-4-12(18)7-11/h2-4,7-8,10H,5-6,9H2,1H3
InChIKeyKMSXLNFMHBTTCT-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.84
Rot. Bonds3

About 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 17228113) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID17228113
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1CC(=O)c2cn3nc(SCc4cccc(Cl)c4)nc3nc2C1
InChIInChI=1S/C17H15ClN4OS/c1-10-5-14-13(15(23)6-10)8-22-16(19-14)20-17(21-22)24-9-11-3-2-4-12(18)7-11/h2-4,7-8,10H,5-6,9H2,1H3
InChIKeyKMSXLNFMHBTTCT-UHFFFAOYSA-N
XLogP3.84
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[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)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156996
(6R)-2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100686
2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17228136
2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17197900
6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035403
(6R)-2-benzylsulfanyl-6-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100722
(6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100584
2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4891559
(6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100589
6-(3-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035373
6-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035413
2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17197901

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 17228113) is 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1CC(=O)c2cn3nc(SCc4cccc(Cl)c4)nc3nc2C1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is KMSXLNFMHBTTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-10-5-14-13(15(23)6-10)8-22-16(19-14)20-17(21-22)24-9-11-3-2-4-12(18)7-11/h2-4,7-8,10H,5-6,9H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 358.85 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 17228113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).