2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one

C8H9N3OS — CID 3075984

IUPAC2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one
SMILESCn1nc(-c2cccs2)n(C)c1=O
InChIInChI=1S/C8H9N3OS/c1-10-7(6-4-3-5-13-6)9-11(2)8(10)12/h3-5H,1-2H3
InChIKeyHWUIMHNMMNELCP-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.85
Rot. Bonds1

About 2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one

2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one (PubChem CID 3075984) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one
PubChem CID3075984
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one
SMILESCn1nc(-c2cccs2)n(C)c1=O
InChIInChI=1S/C8H9N3OS/c1-10-7(6-4-3-5-13-6)9-11(2)8(10)12/h3-5H,1-2H3
InChIKeyHWUIMHNMMNELCP-UHFFFAOYSA-N
XLogP0.85
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one 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 2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one (CID 3075984) is 2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one is Cn1nc(-c2cccs2)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one?
The InChIKey is HWUIMHNMMNELCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-10-7(6-4-3-5-13-6)9-11(2)8(10)12/h3-5H,1-2H3.
What are the key properties of 2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one?
2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one has a molecular weight of 195.25 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-thiophen-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 3075984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).