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

C6H5N5S — CID 830137

IUPAC5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cnccn2)[nH][nH]1
InChIInChI=1S/C6H5N5S/c12-6-9-5(10-11-6)4-3-7-1-2-8-4/h1-3H,(H2,9,10,11,12)
InChIKeyPYJDTGAKPZUJRF-UHFFFAOYSA-N
MW179.21 g/mol
LogP0.92
Rot. Bonds1

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

5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 830137) has the molecular formula C6H5N5S and a molecular weight of 179.21 g/mol. Its IUPAC name is 5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID830137
Molecular FormulaC6H5N5S
Molecular Weight179.21 g/mol
Exact Mass179.03
IUPAC Name5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cnccn2)[nH][nH]1
InChIInChI=1S/C6H5N5S/c12-6-9-5(10-11-6)4-3-7-1-2-8-4/h1-3H,(H2,9,10,11,12)
InChIKeyPYJDTGAKPZUJRF-UHFFFAOYSA-N
XLogP0.92
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-pyrazin-2-ylmethyleneamino]thiourea
CID 6436779
4-Amino-5-pyrazin-2-YL-4H-1,2,4-triazole-3-thiol
CID 3005932
Hydrazinecarbothioamide, 2-(pyrazinylmethylene)-
CID 5882188
1,2,4-Oxadiazole-5(2H)-thione, 3-pyrazinyl-
CID 3000453
N'-aminopyrazine-2-carboximidamide
CID 2800188
4-methyl-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 5304733
4-Ethyl-1-methyl-5-(2-pyrazinyl)-1,2-dihydro-3H-1,2,4lambda(5)-triazole-3-thione
CID 3003961
Pyrazine-2-carboximidohydrazide
CID 9583164
Formylpyrazine thiosemicarbazone
CID 3001808
1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-methylthiourea
CID 12978434
N,N'-diaminopyrazine-2-carboximidamide
CID 90817388
1-Amino-2-(pyrazin-2-ylmethyl)guanidine
CID 21319533

Frequently Asked Questions

What is the IUPAC name of 5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione (CID 830137) is 5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2cnccn2)[nH][nH]1.
What is the InChIKey of 5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is PYJDTGAKPZUJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5S/c12-6-9-5(10-11-6)4-3-7-1-2-8-4/h1-3H,(H2,9,10,11,12).
What are the key properties of 5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione?
5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 179.21 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 830137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).