3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

C9H13N5S — CID 842864

IUPAC3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cn(C)nc2C)n[nH]c1=S
InChIInChI=1S/C9H13N5S/c1-4-14-8(10-11-9(14)15)7-5-13(3)12-6(7)2/h5H,4H2,1-3H3,(H,11,15)
InChIKeyQOPGQRHQPVEPFS-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.67
Rot. Bonds2

About 3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 842864) has the molecular formula C9H13N5S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID842864
Molecular FormulaC9H13N5S
Molecular Weight223.30 g/mol
Exact Mass223.09
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cn(C)nc2C)n[nH]c1=S
InChIInChI=1S/C9H13N5S/c1-4-14-8(10-11-9(14)15)7-5-13(3)12-6(7)2/h5H,4H2,1-3H3,(H,11,15)
InChIKeyQOPGQRHQPVEPFS-UHFFFAOYSA-N
XLogP1.67
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 842864) is 3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cn(C)nc2C)n[nH]c1=S.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QOPGQRHQPVEPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1-4-14-8(10-11-9(14)15)7-5-13(3)12-6(7)2/h5H,4H2,1-3H3,(H,11,15).
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 223.30 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 842864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).