5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione

C7H6N4S — CID 920433

IUPAC5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccncc2)[nH][nH]1
InChIInChI=1S/C7H6N4S/c12-7-9-6(10-11-7)5-1-3-8-4-2-5/h1-4H,(H2,9,10,11,12)
InChIKeyPBTAXYKMCKLQSM-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.53
Rot. Bonds1

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

5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 920433) has the molecular formula C7H6N4S and a molecular weight of 178.22 g/mol. Its IUPAC name is 5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID920433
Molecular FormulaC7H6N4S
Molecular Weight178.22 g/mol
Exact Mass178.03
IUPAC Name5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccncc2)[nH][nH]1
InChIInChI=1S/C7H6N4S/c12-7-9-6(10-11-7)5-1-3-8-4-2-5/h1-4H,(H2,9,10,11,12)
InChIKeyPBTAXYKMCKLQSM-UHFFFAOYSA-N
XLogP1.53
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione (CID 920433) is 5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2ccncc2)[nH][nH]1.
What is the InChIKey of 5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is PBTAXYKMCKLQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S/c12-7-9-6(10-11-7)5-1-3-8-4-2-5/h1-4H,(H2,9,10,11,12).
What are the key properties of 5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione?
5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 178.22 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 920433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).