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

C25H25ClN4O2S — CID 135664814

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCOc1ccccc1C1C2=C(CCCC2=O)Nc2nc(SCc3ccccc3Cl)nn21
InChIInChI=1S/C25H25ClN4O2S/c1-2-14-32-21-13-6-4-9-17(21)23-22-19(11-7-12-20(22)31)27-24-28-25(29-30(23)24)33-15-16-8-3-5-10-18(16)26/h3-6,8-10,13,23H,2,7,11-12,14-15H2,1H3,(H,27,28,29)
InChIKeyRISTXXBXDARIJR-UHFFFAOYSA-N
MW481.02 g/mol
LogP6.03
Rot. Bonds7

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

2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135664814) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-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-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135664814
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCOc1ccccc1C1C2=C(CCCC2=O)Nc2nc(SCc3ccccc3Cl)nn21
InChIInChI=1S/C25H25ClN4O2S/c1-2-14-32-21-13-6-4-9-17(21)23-22-19(11-7-12-20(22)31)27-24-28-25(29-30(23)24)33-15-16-8-3-5-10-18(16)26/h3-6,8-10,13,23H,2,7,11-12,14-15H2,1H3,(H,27,28,29)
InChIKeyRISTXXBXDARIJR-UHFFFAOYSA-N
XLogP6.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[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

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
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
(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
(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-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4898430
(9R)-2-ethylsulfanyl-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611545
(9R)-9-(2,3-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761690
(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
(9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136793378
2-(2-chlorophenyl)-9-(2-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135776145
9-[2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807387
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-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-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135664814) is 2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-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-propoxyphenyl)-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-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCOc1ccccc1C1C2=C(CCCC2=O)Nc2nc(SCc3ccccc3Cl)nn21.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is RISTXXBXDARIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-2-14-32-21-13-6-4-9-17(21)23-22-19(11-7-12-20(22)31)27-24-28-25(29-30(23)24)33-15-16-8-3-5-10-18(16)26/h3-6,8-10,13,23H,2,7,11-12,14-15H2,1H3,(H,27,28,29).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 481.02 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135664814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).