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

C7H7N5S — CID 5304733

IUPAC4-methyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cnccn2)n[nH]c1=S
InChIInChI=1S/C7H7N5S/c1-12-6(10-11-7(12)13)5-4-8-2-3-9-5/h2-4H,1H3,(H,11,13)
InChIKeyBBRYQLIJAGCOHU-UHFFFAOYSA-N
MW193.24 g/mol
LogP0.93
Rot. Bonds1

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

4-methyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 5304733) has the molecular formula C7H7N5S and a molecular weight of 193.24 g/mol. Its IUPAC name is 4-methyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID5304733
Molecular FormulaC7H7N5S
Molecular Weight193.24 g/mol
Exact Mass193.04
IUPAC Name4-methyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cnccn2)n[nH]c1=S
InChIInChI=1S/C7H7N5S/c1-12-6(10-11-7(12)13)5-4-8-2-3-9-5/h2-4H,1H3,(H,11,13)
InChIKeyBBRYQLIJAGCOHU-UHFFFAOYSA-N
XLogP0.93
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 50.93
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 4-methyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (CID 5304733) is 4-methyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is Cn1c(-c2cnccn2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is BBRYQLIJAGCOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5S/c1-12-6(10-11-7(12)13)5-4-8-2-3-9-5/h2-4H,1H3,(H,11,13).
What are the key properties of 4-methyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
4-methyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 193.24 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5304733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).