3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile

C5H6N4S — CID 45088377

IUPAC3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile
SMILESN#CCCn1cn[nH]c1=S
InChIInChI=1S/C5H6N4S/c6-2-1-3-9-4-7-8-5(9)10/h4H,1,3H2,(H,8,10)
InChIKeyJWBQBOJPEUPSBH-UHFFFAOYSA-N
MW154.20 g/mol
LogP0.85
Rot. Bonds2

About 3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile

3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile (PubChem CID 45088377) has the molecular formula C5H6N4S and a molecular weight of 154.20 g/mol. Its IUPAC name is 3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile
PubChem CID45088377
Molecular FormulaC5H6N4S
Molecular Weight154.20 g/mol
Exact Mass154.03
IUPAC Name3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile
SMILESN#CCCn1cn[nH]c1=S
InChIInChI=1S/C5H6N4S/c6-2-1-3-9-4-7-8-5(9)10/h4H,1,3H2,(H,8,10)
InChIKeyJWBQBOJPEUPSBH-UHFFFAOYSA-N
XLogP0.85
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.20
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione
CID 23459241
4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 83530398
4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione
CID 115326344
4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione
CID 62380786
4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 103462807
4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide
CID 54995917
3-(4,5-dimethylimidazol-1-yl)propanenitrile
CID 62350561
4-(2,2-diphenylethyl)-1H-1,2,4-triazole-5-thione
CID 21302008
4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 60855283
4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 61414100
4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 131101917
4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
CID 107414211

Frequently Asked Questions

What is the IUPAC name of 3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile?
The IUPAC name of 3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile (CID 45088377) is 3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile.
What is the SMILES notation for 3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile?
The canonical SMILES for 3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile is N#CCCn1cn[nH]c1=S.
What is the InChIKey of 3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile?
The InChIKey is JWBQBOJPEUPSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4S/c6-2-1-3-9-4-7-8-5(9)10/h4H,1,3H2,(H,8,10).
What are the key properties of 3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile?
3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile has a molecular weight of 154.20 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile is sourced from PubChem (CID 45088377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).