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

C18H18Cl2N4OS — CID 135710012

IUPAC9-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCSc1nc2n(n1)C(c1ccc(Cl)cc1Cl)C1=C(CCCC1=O)N2
InChIInChI=1S/C18H18Cl2N4OS/c1-2-8-26-18-22-17-21-13-4-3-5-14(25)15(13)16(24(17)23-18)11-7-6-10(19)9-12(11)20/h6-7,9,16H,2-5,8H2,1H3,(H,21,22,23)
InChIKeyILGMMDWPCATLAB-UHFFFAOYSA-N
MW409.34 g/mol
LogP5.11
Rot. Bonds4

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

9-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135710012) has the molecular formula C18H18Cl2N4OS and a molecular weight of 409.34 g/mol. Its IUPAC name is 9-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135710012
Molecular FormulaC18H18Cl2N4OS
Molecular Weight409.34 g/mol
Exact Mass408.06
IUPAC Name9-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCSc1nc2n(n1)C(c1ccc(Cl)cc1Cl)C1=C(CCCC1=O)N2
InChIInChI=1S/C18H18Cl2N4OS/c1-2-8-26-18-22-17-21-13-4-3-5-14(25)15(13)16(24(17)23-18)11-7-6-10(19)9-12(11)20/h6-7,9,16H,2-5,8H2,1H3,(H,21,22,23)
InChIKeyILGMMDWPCATLAB-UHFFFAOYSA-N
XLogP5.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.34
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3450578
(9R)-2-butylsulfanyl-9-(2,4-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806775
9-phenyl-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693750
(9R)-9-(4-chlorophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136842851
9-(3-chlorophenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160635
9-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135843265
9-(4-propoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807074
9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807087
(9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611543
(9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136793332
9-(2,3-dimethoxyphenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160644
9-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135551315

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135710012) is 9-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCSc1nc2n(n1)C(c1ccc(Cl)cc1Cl)C1=C(CCCC1=O)N2.
What is the InChIKey of 9-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ILGMMDWPCATLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4OS/c1-2-8-26-18-22-17-21-13-4-3-5-14(25)15(13)16(24(17)23-18)11-7-6-10(19)9-12(11)20/h6-7,9,16H,2-5,8H2,1H3,(H,21,22,23).
What are the key properties of 9-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 409.34 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dichlorophenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135710012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).