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

C23H19N5OS — CID 136802968

IUPAC4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1
InChIInChI=1S/C23H19N5OS/c24-13-15-9-11-17(12-10-15)21-20-18(7-4-8-19(20)29)25-22-26-23(27-28(21)22)30-14-16-5-2-1-3-6-16/h1-3,5-6,9-12,21H,4,7-8,14H2,(H,25,26,27)/t21-/m1/s1
InChIKeyDCTFHIOLCFPJSC-OAQYLSRUSA-N
MW413.51 g/mol
LogP4.46
Rot. Bonds4

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

4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile (PubChem CID 136802968) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile
PubChem CID136802968
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1
InChIInChI=1S/C23H19N5OS/c24-13-15-9-11-17(12-10-15)21-20-18(7-4-8-19(20)29)25-22-26-23(27-28(21)22)30-14-16-5-2-1-3-6-16/h1-3,5-6,9-12,21H,4,7-8,14H2,(H,25,26,27)/t21-/m1/s1
InChIKeyDCTFHIOLCFPJSC-OAQYLSRUSA-N
XLogP4.46
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile with MolForge

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Related Compounds

(9R)-2-benzylsulfanyl-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554684
2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4025739
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)-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-benzylsulfanyl-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772326
(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
(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
2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3634026
(9S)-2-benzylsulfanyl-9-(3-bromo-4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761608
(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
(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
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 4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile?
The IUPAC name of 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) is 4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile.
What is the SMILES notation for 4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile?
The canonical SMILES for 4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile is N#Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1.
What is the InChIKey of 4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile?
The InChIKey is DCTFHIOLCFPJSC-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19N5OS/c24-13-15-9-11-17(12-10-15)21-20-18(7-4-8-19(20)29)25-22-26-23(27-28(21)22)30-14-16-5-2-1-3-6-16/h1-3,5-6,9-12,21H,4,7-8,14H2,(H,25,26,27)/t21-/m1/s1.
What are the key properties of 4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile?
4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile has a molecular weight of 413.51 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile is sourced from PubChem (CID 136802968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).