4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione

C9H12N5S+ — CID 3003961

IUPAC4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione
SMILESCC[n+]1c(-c2cnccn2)n(C)[nH]c1=S
InChIInChI=1S/C9H11N5S/c1-3-14-8(13(2)12-9(14)15)7-6-10-4-5-11-7/h4-6H,3H2,1-2H3/p+1
InChIKeyWSFTXIMCBREPGF-UHFFFAOYSA-O
MW222.30 g/mol
LogP0.85
Rot. Bonds2

About 4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione

4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione (PubChem CID 3003961) has the molecular formula C9H12N5S+ and a molecular weight of 222.30 g/mol. Its IUPAC name is 4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione.

Molecular Properties

Compound Name4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione
PubChem CID3003961
Molecular FormulaC9H12N5S+
Molecular Weight222.30 g/mol
Exact Mass222.08
IUPAC Name4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione
SMILESCC[n+]1c(-c2cnccn2)n(C)[nH]c1=S
InChIInChI=1S/C9H11N5S/c1-3-14-8(13(2)12-9(14)15)7-6-10-4-5-11-7/h4-6H,3H2,1-2H3/p+1
InChIKeyWSFTXIMCBREPGF-UHFFFAOYSA-O
XLogP0.85
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-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

1H-1,2,4-Triazole-3-thiol, 5-(2-pyrazinyl)-
CID 830137
4-Amino-5-pyrazin-2-YL-4H-1,2,4-triazole-3-thiol
CID 3005932
4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione
CID 155550649
4-methyl-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 5304733
4-(prop-2-en-1-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 1282446
1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-methylthiourea
CID 12978434
N-(3-mercapto-5-pyrazin-2-yl-[1,2,4]triazol-4-yl)-acetamide
CID 93997801
N-(3-mercapto-5-pyrazin-2-yl-[1,2,4]triazol-4-yl)-propionamide
CID 132277731
5-(pyrazin-2-yl)-4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazole-3-thiol
CID 165476706
4-(2,2-difluoroethyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 165955169
4-Ethyl-2-methyl-5-pyrazin-2-yl-1,2,4-triazole-3-thione
CID 12869154
5-(3-Aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione
CID 12869156

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione?
The IUPAC name of 4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione (CID 3003961) is 4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione.
What is the SMILES notation for 4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione?
The canonical SMILES for 4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione is CC[n+]1c(-c2cnccn2)n(C)[nH]c1=S.
What is the InChIKey of 4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione?
The InChIKey is WSFTXIMCBREPGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N5S/c1-3-14-8(13(2)12-9(14)15)7-6-10-4-5-11-7/h4-6H,3H2,1-2H3/p+1.
What are the key properties of 4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione?
4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione has a molecular weight of 222.30 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-3-pyrazin-2-yl-1H-1,2,4-triazol-4-ium-5-thione is sourced from PubChem (CID 3003961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).