(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

C21H18ClN5OS — CID 1405705

IUPAC(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
SMILESO=C1CCCC2=C1[C@@H](c1cccnc1)n1nc(SCc3ccccc3Cl)nc1N2
InChIInChI=1S/C21H18ClN5OS/c22-15-7-2-1-5-14(15)12-29-21-25-20-24-16-8-3-9-17(28)18(16)19(27(20)26-21)13-6-4-10-23-11-13/h1-2,4-7,10-11,19H,3,8-9,12H2,(H,24,25,26)/t19-/m1/s1
InChIKeyGXWFNQWARQWODL-LJQANCHMSA-N
MW423.93 g/mol
LogP4.64
Rot. Bonds4

About (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

(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 (PubChem CID 1405705) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1405705
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC Name(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
SMILESO=C1CCCC2=C1[C@@H](c1cccnc1)n1nc(SCc3ccccc3Cl)nc1N2
InChIInChI=1S/C21H18ClN5OS/c22-15-7-2-1-5-14(15)12-29-21-25-20-24-16-8-3-9-17(28)18(16)19(27(20)26-21)13-6-4-10-23-11-13/h1-2,4-7,10-11,19H,3,8-9,12H2,(H,24,25,26)/t19-/m1/s1
InChIKeyGXWFNQWARQWODL-LJQANCHMSA-N
XLogP4.64
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(9R)-2-benzylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690242
(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-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135662977
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
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
(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
(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-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4887229
2-(2-chlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135681259
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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CCCC2=C1[C@@H](c1cccnc1)n1nc(SCc3ccccc3Cl)nc1N2.
What is the InChIKey of (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?
The InChIKey is GXWFNQWARQWODL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c22-15-7-2-1-5-14(15)12-29-21-25-20-24-16-8-3-9-17(28)18(16)19(27(20)26-21)13-6-4-10-23-11-13/h1-2,4-7,10-11,19H,3,8-9,12H2,(H,24,25,26)/t19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.93 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1405705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).