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

C15H14N4S — CID 2945965

IUPAC4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccccc1)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C15H14N4S/c1-11(12-5-3-2-4-6-12)19-14(17-18-15(19)20)13-7-9-16-10-8-13/h2-11H,1H3,(H,18,20)
InChIKeyPHFZUAFDRUJDIE-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.61
Rot. Bonds3

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

4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2945965) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID2945965
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccccc1)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C15H14N4S/c1-11(12-5-3-2-4-6-12)19-14(17-18-15(19)20)13-7-9-16-10-8-13/h2-11H,1H3,(H,18,20)
InChIKeyPHFZUAFDRUJDIE-UHFFFAOYSA-N
XLogP3.61
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.61
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-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 2945965) is 4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CC(c1ccccc1)n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PHFZUAFDRUJDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-11(12-5-3-2-4-6-12)19-14(17-18-15(19)20)13-7-9-16-10-8-13/h2-11H,1H3,(H,18,20).
What are the key properties of 4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 282.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2945965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).