2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione

C8H9N3OS — CID 114821586

IUPAC2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione
SMILESCc1cc(-c2nc(=S)n(C)[nH]2)co1
InChIInChI=1S/C8H9N3OS/c1-5-3-6(4-12-5)7-9-8(13)11(2)10-7/h3-4H,1-2H3,(H,9,10,13)
InChIKeyLHELIZWRBRUCOX-UHFFFAOYSA-N
MW195.25 g/mol
LogP2.05
Rot. Bonds1

About 2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione

2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione (PubChem CID 114821586) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione
PubChem CID114821586
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione
SMILESCc1cc(-c2nc(=S)n(C)[nH]2)co1
InChIInChI=1S/C8H9N3OS/c1-5-3-6(4-12-5)7-9-8(13)11(2)10-7/h3-4H,1-2H3,(H,9,10,13)
InChIKeyLHELIZWRBRUCOX-UHFFFAOYSA-N
XLogP2.05
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-5-(5-methylfuran-3-yl)-1H-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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione (CID 114821586) is 2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione is Cc1cc(-c2nc(=S)n(C)[nH]2)co1.
What is the InChIKey of 2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione?
The InChIKey is LHELIZWRBRUCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-5-3-6(4-12-5)7-9-8(13)11(2)10-7/h3-4H,1-2H3,(H,9,10,13).
What are the key properties of 2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione?
2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione has a molecular weight of 195.25 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 114821586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).