4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione

C6H6N6S — CID 3005932

IUPAC4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cnccn2)n[nH]c1=S
InChIInChI=1S/C6H6N6S/c7-12-5(10-11-6(12)13)4-3-8-1-2-9-4/h1-3H,7H2,(H,11,13)
InChIKeyWOWJJHXUUVZDBE-UHFFFAOYSA-N
MW194.22 g/mol
LogP0.11
Rot. Bonds1

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

4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 3005932) has the molecular formula C6H6N6S and a molecular weight of 194.22 g/mol. Its IUPAC name is 4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID3005932
Molecular FormulaC6H6N6S
Molecular Weight194.22 g/mol
Exact Mass194.04
IUPAC Name4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cnccn2)n[nH]c1=S
InChIInChI=1S/C6H6N6S/c7-12-5(10-11-6(12)13)4-3-8-1-2-9-4/h1-3H,7H2,(H,11,13)
InChIKeyWOWJJHXUUVZDBE-UHFFFAOYSA-N
XLogP0.11
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (CID 3005932) is 4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is Nn1c(-c2cnccn2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WOWJJHXUUVZDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6S/c7-12-5(10-11-6(12)13)4-3-8-1-2-9-4/h1-3H,7H2,(H,11,13).
What are the key properties of 4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 194.22 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3005932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).