4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C12H16N4S — CID 2806946

IUPAC4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCCn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C12H16N4S/c1-2-3-4-9-16-11(14-15-12(16)17)10-5-7-13-8-6-10/h5-8H,2-4,9H2,1H3,(H,15,17)
InChIKeyVSQDOCBKCDZNFN-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.19
Rot. Bonds5

About 4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2806946) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID2806946
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCCn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C12H16N4S/c1-2-3-4-9-16-11(14-15-12(16)17)10-5-7-13-8-6-10/h5-8H,2-4,9H2,1H3,(H,15,17)
InChIKeyVSQDOCBKCDZNFN-UHFFFAOYSA-N
XLogP3.19
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 2806946) is 4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CCCCCn1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VSQDOCBKCDZNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-2-3-4-9-16-11(14-15-12(16)17)10-5-7-13-8-6-10/h5-8H,2-4,9H2,1H3,(H,15,17).
What are the key properties of 4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 248.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2806946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).