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

C9H11N5S — CID 12869154

IUPAC4-ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2cnccn2)nn(C)c1=S
InChIInChI=1S/C9H11N5S/c1-3-14-8(12-13(2)9(14)15)7-6-10-4-5-11-7/h4-6H,3H2,1-2H3
InChIKeyGPWLNQKKOLBEIC-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.43
Rot. Bonds2

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

4-ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione (PubChem CID 12869154) has the molecular formula C9H11N5S and a molecular weight of 221.29 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione
PubChem CID12869154
Molecular FormulaC9H11N5S
Molecular Weight221.29 g/mol
Exact Mass221.07
IUPAC Name4-ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2cnccn2)nn(C)c1=S
InChIInChI=1S/C9H11N5S/c1-3-14-8(12-13(2)9(14)15)7-6-10-4-5-11-7/h4-6H,3H2,1-2H3
InChIKeyGPWLNQKKOLBEIC-UHFFFAOYSA-N
XLogP1.43
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.43
H-Bond Donors ≤ 50
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-ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione (CID 12869154) is 4-ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione is CCn1c(-c2cnccn2)nn(C)c1=S.
What is the InChIKey of 4-ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione?
The InChIKey is GPWLNQKKOLBEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S/c1-3-14-8(12-13(2)9(14)15)7-6-10-4-5-11-7/h4-6H,3H2,1-2H3.
What are the key properties of 4-ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione?
4-ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione has a molecular weight of 221.29 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 12869154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).