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

C13H12N4S2 — CID 61474668

IUPAC3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccn2)n1CCc1ccsc1
InChIInChI=1S/C13H12N4S2/c18-13-16-15-12(11-3-1-2-6-14-11)17(13)7-4-10-5-8-19-9-10/h1-3,5-6,8-9H,4,7H2,(H,16,18)
InChIKeyBJQMDVVSNYPKAD-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.31
Rot. Bonds4

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

3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 61474668) has the molecular formula C13H12N4S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID61474668
Molecular FormulaC13H12N4S2
Molecular Weight288.40 g/mol
Exact Mass288.05
IUPAC Name3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccn2)n1CCc1ccsc1
InChIInChI=1S/C13H12N4S2/c18-13-16-15-12(11-3-1-2-6-14-11)17(13)7-4-10-5-8-19-9-10/h1-3,5-6,8-9H,4,7H2,(H,16,18)
InChIKeyBJQMDVVSNYPKAD-UHFFFAOYSA-N
XLogP3.31
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione
CID 66352830
3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
CID 106326127
4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 63002641
4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 17311024
4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 55097339
4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 62989249
3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 63245669
4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562924
4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
CID 62268774
2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide
CID 106235797
2-(chloromethyl)-3-(2-thiophen-3-ylethyl)imidazo[4,5-b]pyridine
CID 79294299
3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 79234048

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione (CID 61474668) is 3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccn2)n1CCc1ccsc1.
What is the InChIKey of 3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BJQMDVVSNYPKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S2/c18-13-16-15-12(11-3-1-2-6-14-11)17(13)7-4-10-5-8-19-9-10/h1-3,5-6,8-9H,4,7H2,(H,16,18).
What are the key properties of 3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione?
3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 288.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61474668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).