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

C22H17Cl3N4OS — CID 135662977

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1c(Cl)cccc1Cl)n1nc(SCc3ccccc3Cl)nc1N2
InChIInChI=1S/C22H17Cl3N4OS/c23-13-6-2-1-5-12(13)11-31-22-27-21-26-16-9-4-10-17(30)19(16)20(29(21)28-22)18-14(24)7-3-8-15(18)25/h1-3,5-8,20H,4,9-11H2,(H,26,27,28)
InChIKeyGOKSAELDOMOOFM-UHFFFAOYSA-N
MW491.83 g/mol
LogP6.55
Rot. Bonds4

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

2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135662977) has the molecular formula C22H17Cl3N4OS and a molecular weight of 491.83 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135662977
Molecular FormulaC22H17Cl3N4OS
Molecular Weight491.83 g/mol
Exact Mass490.02
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1c(Cl)cccc1Cl)n1nc(SCc3ccccc3Cl)nc1N2
InChIInChI=1S/C22H17Cl3N4OS/c23-13-6-2-1-5-12(13)11-31-22-27-21-26-16-9-4-10-17(30)19(16)20(29(21)28-22)18-14(24)7-3-8-15(18)25/h1-3,5-8,20H,4,9-11H2,(H,26,27,28)
InChIKeyGOKSAELDOMOOFM-UHFFFAOYSA-N
XLogP6.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.83
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405853
2-[(2-chlorophenyl)methylsulfanyl]-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4898430
(9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405902
(9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405705
(9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1406076
2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135664814
2-[(2-chlorophenyl)methylsulfanyl]-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135663170
9-(4-butoxy-3-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135664766
2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3450578
9-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4886093
9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609789
(9S)-9-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136730818

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135662977) is 2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1c(Cl)cccc1Cl)n1nc(SCc3ccccc3Cl)nc1N2.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is GOKSAELDOMOOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N4OS/c23-13-6-2-1-5-12(13)11-31-22-27-21-26-16-9-4-10-17(30)19(16)20(29(21)28-22)18-14(24)7-3-8-15(18)25/h1-3,5-8,20H,4,9-11H2,(H,26,27,28).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 491.83 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135662977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).