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

C11H8N4S2 — CID 66352830

IUPAC3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccn2)n1-c1ccsc1
InChIInChI=1S/C11H8N4S2/c16-11-14-13-10(9-3-1-2-5-12-9)15(11)8-4-6-17-7-8/h1-7H,(H,14,16)
InChIKeyFSISBBMFUZJXLJ-UHFFFAOYSA-N
MW260.35 g/mol
LogP3.05
Rot. Bonds2

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

3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 66352830) has the molecular formula C11H8N4S2 and a molecular weight of 260.35 g/mol. Its IUPAC name is 3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID66352830
Molecular FormulaC11H8N4S2
Molecular Weight260.35 g/mol
Exact Mass260.02
IUPAC Name3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccn2)n1-c1ccsc1
InChIInChI=1S/C11H8N4S2/c16-11-14-13-10(9-3-1-2-5-12-9)15(11)8-4-6-17-7-8/h1-7H,(H,14,16)
InChIKeyFSISBBMFUZJXLJ-UHFFFAOYSA-N
XLogP3.05
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione (CID 66352830) is 3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccn2)n1-c1ccsc1.
What is the InChIKey of 3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is FSISBBMFUZJXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4S2/c16-11-14-13-10(9-3-1-2-5-12-9)15(11)8-4-6-17-7-8/h1-7H,(H,14,16).
What are the key properties of 3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione?
3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 260.35 g/mol, XLogP of 3.05, 2 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-thiophen-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66352830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).