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

C12H10N4S2 — CID 63245669

IUPAC3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1Cc1ccsc1
InChIInChI=1S/C12H10N4S2/c17-12-15-14-11(10-1-4-13-5-2-10)16(12)7-9-3-6-18-8-9/h1-6,8H,7H2,(H,15,17)
InChIKeyVQOHKYJSISOCAC-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.11
Rot. Bonds3

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

3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 63245669) has the molecular formula C12H10N4S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID63245669
Molecular FormulaC12H10N4S2
Molecular Weight274.37 g/mol
Exact Mass274.03
IUPAC Name3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1Cc1ccsc1
InChIInChI=1S/C12H10N4S2/c17-12-15-14-11(10-1-4-13-5-2-10)16(12)7-9-3-6-18-8-9/h1-6,8H,7H2,(H,15,17)
InChIKeyVQOHKYJSISOCAC-UHFFFAOYSA-N
XLogP3.11
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.11
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-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 63245669) is 3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1Cc1ccsc1.
What is the InChIKey of 3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VQOHKYJSISOCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S2/c17-12-15-14-11(10-1-4-13-5-2-10)16(12)7-9-3-6-18-8-9/h1-6,8H,7H2,(H,15,17).
What are the key properties of 3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 274.37 g/mol, XLogP of 3.11, 3 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-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63245669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).