4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C15H22N4S — CID 107816826

IUPAC4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCC(CC)Cn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C15H22N4S/c1-3-5-6-12(4-2)11-19-14(17-18-15(19)20)13-7-9-16-10-8-13/h7-10,12H,3-6,11H2,1-2H3,(H,18,20)
InChIKeyGSAAURFNMRJLOZ-UHFFFAOYSA-N
MW290.44 g/mol
LogP4.22
Rot. Bonds7

About 4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 107816826) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID107816826
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCC(CC)Cn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C15H22N4S/c1-3-5-6-12(4-2)11-19-14(17-18-15(19)20)13-7-9-16-10-8-13/h7-10,12H,3-6,11H2,1-2H3,(H,18,20)
InChIKeyGSAAURFNMRJLOZ-UHFFFAOYSA-N
XLogP4.22
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 107816826) is 4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CCCCC(CC)Cn1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is GSAAURFNMRJLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-3-5-6-12(4-2)11-19-14(17-18-15(19)20)13-7-9-16-10-8-13/h7-10,12H,3-6,11H2,1-2H3,(H,18,20).
What are the key properties of 4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 290.44 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107816826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).