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

C14H13N5S — CID 60913610

IUPAC3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1CCc1cccnc1
InChIInChI=1S/C14H13N5S/c20-14-18-17-13(12-3-7-15-8-4-12)19(14)9-5-11-2-1-6-16-10-11/h1-4,6-8,10H,5,9H2,(H,18,20)
InChIKeyHJWBEEHIARMESP-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.64
Rot. Bonds4

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

3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 60913610) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID60913610
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Name3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1CCc1cccnc1
InChIInChI=1S/C14H13N5S/c20-14-18-17-13(12-3-7-15-8-4-12)19(14)9-5-11-2-1-6-16-10-11/h1-4,6-8,10H,5,9H2,(H,18,20)
InChIKeyHJWBEEHIARMESP-UHFFFAOYSA-N
XLogP2.64
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.64
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

4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
CID 24824935
4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562924
N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide
CID 43546210
4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 61461204
4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 43154572
4-(2,3-dimethylbutyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 64597187
3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 63245669
4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 60920970
4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62978869
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 24538457
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 24538474

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione (CID 60913610) is 3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1CCc1cccnc1.
What is the InChIKey of 3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HJWBEEHIARMESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c20-14-18-17-13(12-3-7-15-8-4-12)19(14)9-5-11-2-1-6-16-10-11/h1-4,6-8,10H,5,9H2,(H,18,20).
What are the key properties of 3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione?
3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 283.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 60913610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).