3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile

C9H14N4OS — CID 62884449

IUPAC3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
SMILESCCC(CC#N)Sc1n[nH]c(=O)n1CC
InChIInChI=1S/C9H14N4OS/c1-3-7(5-6-10)15-9-12-11-8(14)13(9)4-2/h7H,3-5H2,1-2H3,(H,11,14)
InChIKeyHWZMCJXFFOFEEH-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.38
Rot. Bonds5

About 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile

3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile (PubChem CID 62884449) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
PubChem CID62884449
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
SMILESCCC(CC#N)Sc1n[nH]c(=O)n1CC
InChIInChI=1S/C9H14N4OS/c1-3-7(5-6-10)15-9-12-11-8(14)13(9)4-2/h7H,3-5H2,1-2H3,(H,11,14)
InChIKeyHWZMCJXFFOFEEH-UHFFFAOYSA-N
XLogP1.38
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile
CID 64710782
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8629308
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybutanimidamide
CID 76975661
3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 55249365
3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882672
4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one
CID 60626329
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 112786097
methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 62882814
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884600
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 104717562
4-ethyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626322

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile (CID 62884449) is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile is CCC(CC#N)Sc1n[nH]c(=O)n1CC.
What is the InChIKey of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The InChIKey is HWZMCJXFFOFEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-3-7(5-6-10)15-9-12-11-8(14)13(9)4-2/h7H,3-5H2,1-2H3,(H,11,14).
What are the key properties of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile has a molecular weight of 226.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 62884449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).