3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

C12H13N5S — CID 2218150

IUPAC3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCCn1c(SCCC#N)nnc1-c1ccncc1
InChIInChI=1S/C12H13N5S/c1-2-17-11(10-4-7-14-8-5-10)15-16-12(17)18-9-3-6-13/h4-5,7-8H,2-3,9H2,1H3
InChIKeyHYHNRTGXBSEYIJ-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.37
Rot. Bonds5

About 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 2218150) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
PubChem CID2218150
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCCn1c(SCCC#N)nnc1-c1ccncc1
InChIInChI=1S/C12H13N5S/c1-2-17-11(10-4-7-14-8-5-10)15-16-12(17)18-9-3-6-13/h4-5,7-8H,2-3,9H2,1H3
InChIKeyHYHNRTGXBSEYIJ-UHFFFAOYSA-N
XLogP2.37
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The IUPAC name of 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 2218150) is 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The canonical SMILES for 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is CCn1c(SCCC#N)nnc1-c1ccncc1.
What is the InChIKey of 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The InChIKey is HYHNRTGXBSEYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-2-17-11(10-4-7-14-8-5-10)15-16-12(17)18-9-3-6-13/h4-5,7-8H,2-3,9H2,1H3.
What are the key properties of 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 259.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 2218150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).