4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile

C13H9N5OS — CID 62898447

IUPAC4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile
SMILESCn1c(Sc2c(C#N)cnc3ccccc23)n[nH]c1=O
InChIInChI=1S/C13H9N5OS/c1-18-12(19)16-17-13(18)20-11-8(6-14)7-15-10-5-3-2-4-9(10)11/h2-5,7H,1H3,(H,16,19)
InChIKeyBBYWCPYTBOIVSS-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.68
Rot. Bonds2

About 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile

4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile (PubChem CID 62898447) has the molecular formula C13H9N5OS and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile
PubChem CID62898447
Molecular FormulaC13H9N5OS
Molecular Weight283.32 g/mol
Exact Mass283.05
IUPAC Name4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile
SMILESCn1c(Sc2c(C#N)cnc3ccccc23)n[nH]c1=O
InChIInChI=1S/C13H9N5OS/c1-18-12(19)16-17-13(18)20-11-8(6-14)7-15-10-5-3-2-4-9(10)11/h2-5,7H,1H3,(H,16,19)
InChIKeyBBYWCPYTBOIVSS-UHFFFAOYSA-N
XLogP1.68
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 81283858
5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 55129607
4-(methylamino)quinoline-3-carbonitrile
CID 43668892
5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 114063895
3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898059
2-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 79522608
2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62898097
4-(3-methoxypropylsulfanyl)quinoline-3-carbonitrile
CID 55262081
4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile
CID 66136967
3-[2-(ethylamino)quinazolin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80882976
3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63835072
4-(oxan-4-ylsulfanyl)quinoline-3-carbonitrile
CID 62996788

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile (CID 62898447) is 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile is Cn1c(Sc2c(C#N)cnc3ccccc23)n[nH]c1=O.
What is the InChIKey of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile?
The InChIKey is BBYWCPYTBOIVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5OS/c1-18-12(19)16-17-13(18)20-11-8(6-14)7-15-10-5-3-2-4-9(10)11/h2-5,7H,1H3,(H,16,19).
What are the key properties of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile?
4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile has a molecular weight of 283.32 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile is sourced from PubChem (CID 62898447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).