2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one

C23H19ClN4OS — CID 66505925

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
SMILESCc1ccc(C2CC(=O)c3cnc4nc(SCc5ccc(Cl)cc5)nn4c3C2)cc1
InChIInChI=1S/C23H19ClN4OS/c1-14-2-6-16(7-3-14)17-10-20-19(21(29)11-17)12-25-22-26-23(27-28(20)22)30-13-15-4-8-18(24)9-5-15/h2-9,12,17H,10-11,13H2,1H3
InChIKeyUPQZLHDKYGBONU-UHFFFAOYSA-N
MW434.95 g/mol
LogP5.29
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one

2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one (PubChem CID 66505925) has the molecular formula C23H19ClN4OS and a molecular weight of 434.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
PubChem CID66505925
Molecular FormulaC23H19ClN4OS
Molecular Weight434.95 g/mol
Exact Mass434.10
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
SMILESCc1ccc(C2CC(=O)c3cnc4nc(SCc5ccc(Cl)cc5)nn4c3C2)cc1
InChIInChI=1S/C23H19ClN4OS/c1-14-2-6-16(7-3-14)17-10-20-19(21(29)11-17)12-25-22-26-23(27-28(20)22)30-13-15-4-8-18(24)9-5-15/h2-9,12,17H,10-11,13H2,1H3
InChIKeyUPQZLHDKYGBONU-UHFFFAOYSA-N
XLogP5.29
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505891
2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66507806
8-(4-methylphenyl)-2-propyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66506081
8-(4-methoxyphenyl)-2-propylsulfanyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505895
8-(4-methylphenyl)-2-phenyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505822
(6R)-2-[(4-methylphenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108995
8-(4-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66506064
(6R)-2-benzylsulfanyl-6-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100722
(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
3-acetyl-8-(4-chlorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 66506049
6-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one
CID 17228221

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one (CID 66505925) is 2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one is Cc1ccc(C2CC(=O)c3cnc4nc(SCc5ccc(Cl)cc5)nn4c3C2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The InChIKey is UPQZLHDKYGBONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4OS/c1-14-2-6-16(7-3-14)17-10-20-19(21(29)11-17)12-25-22-26-23(27-28(20)22)30-13-15-4-8-18(24)9-5-15/h2-9,12,17H,10-11,13H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one has a molecular weight of 434.95 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one is sourced from PubChem (CID 66505925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).