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

C22H17Cl2FN4OS — CID 136878386

IUPAC(9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)n1nc(SCc3ccc(F)cc3Cl)nc1N2
InChIInChI=1S/C22H17Cl2FN4OS/c23-14-7-4-12(5-8-14)20-19-17(2-1-3-18(19)30)26-21-27-22(28-29(20)21)31-11-13-6-9-15(25)10-16(13)24/h4-10,20H,1-3,11H2,(H,26,27,28)/t20-/m1/s1
InChIKeyKZPPATOINSGGKD-HXUWFJFHSA-N
MW475.38 g/mol
LogP6.04
Rot. Bonds4

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

(9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136878386) has the molecular formula C22H17Cl2FN4OS and a molecular weight of 475.38 g/mol. Its IUPAC name is (9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136878386
Molecular FormulaC22H17Cl2FN4OS
Molecular Weight475.38 g/mol
Exact Mass474.05
IUPAC Name(9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)n1nc(SCc3ccc(F)cc3Cl)nc1N2
InChIInChI=1S/C22H17Cl2FN4OS/c23-14-7-4-12(5-8-14)20-19-17(2-1-3-18(19)30)26-21-27-22(28-29(20)21)31-11-13-6-9-15(25)10-16(13)24/h4-10,20H,1-3,11H2,(H,26,27,28)/t20-/m1/s1
InChIKeyKZPPATOINSGGKD-HXUWFJFHSA-N
XLogP6.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-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
(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)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761623
(9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761633
(9R)-9-(4-chlorophenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 758592
(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
(9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761638
(9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136842898
(9S)-9-(4-fluorophenyl)-2-prop-2-enylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611576
(9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-pyridin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136730824
2-benzylsulfanyl-9-(3,5-difluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4886727
(9R)-9-(4-chlorophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136842851

Frequently Asked Questions

What is the IUPAC name of (9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136878386) is (9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)n1nc(SCc3ccc(F)cc3Cl)nc1N2.
What is the InChIKey of (9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is KZPPATOINSGGKD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17Cl2FN4OS/c23-14-7-4-12(5-8-14)20-19-17(2-1-3-18(19)30)26-21-27-22(28-29(20)21)31-11-13-6-9-15(25)10-16(13)24/h4-10,20H,1-3,11H2,(H,26,27,28)/t20-/m1/s1.
What are the key properties of (9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 475.38 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136878386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).