(9R)-2-benzylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C21H19N5OS — CID 136690242

IUPAC(9R)-2-benzylsulfanyl-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(SCc3ccccc3)nc1N2
InChIInChI=1S/C21H19N5OS/c27-17-10-4-9-16-18(17)19(15-8-5-11-22-12-15)26-20(23-16)24-21(25-26)28-13-14-6-2-1-3-7-14/h1-3,5-8,11-12,19H,4,9-10,13H2,(H,23,24,25)/t19-/m1/s1
InChIKeyNRYYFPRTGMLJRM-LJQANCHMSA-N
MW389.48 g/mol
LogP3.99
Rot. Bonds4

About (9R)-2-benzylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-2-benzylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136690242) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is (9R)-2-benzylsulfanyl-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-benzylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136690242
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name(9R)-2-benzylsulfanyl-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(SCc3ccccc3)nc1N2
InChIInChI=1S/C21H19N5OS/c27-17-10-4-9-16-18(17)19(15-8-5-11-22-12-15)26-20(23-16)24-21(25-26)28-13-14-6-2-1-3-7-14/h1-3,5-8,11-12,19H,4,9-10,13H2,(H,23,24,25)/t19-/m1/s1
InChIKeyNRYYFPRTGMLJRM-LJQANCHMSA-N
XLogP3.99
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R)-2-benzylsulfanyl-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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Launch Full Analysis

Related Compounds

(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
2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4887229
(9R)-2-benzylsulfanyl-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554684
(9R)-2-benzylsulfanyl-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772326
2-benzylsulfanyl-9-(3,5-difluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4886727
2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3634026
4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile
CID 136802968
(9S)-9-phenyl-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913863
(9R)-2-benzylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136674569
2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4025739
(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
9-phenyl-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693750

Frequently Asked Questions

What is the IUPAC name of (9R)-2-benzylsulfanyl-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-benzylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136690242) is (9R)-2-benzylsulfanyl-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-benzylsulfanyl-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-benzylsulfanyl-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(SCc3ccccc3)nc1N2.
What is the InChIKey of (9R)-2-benzylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is NRYYFPRTGMLJRM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19N5OS/c27-17-10-4-9-16-18(17)19(15-8-5-11-22-12-15)26-20(23-16)24-21(25-26)28-13-14-6-2-1-3-7-14/h1-3,5-8,11-12,19H,4,9-10,13H2,(H,23,24,25)/t19-/m1/s1.
What are the key properties of (9R)-2-benzylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-2-benzylsulfanyl-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 389.48 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-2-benzylsulfanyl-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 136690242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).