3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione

C8H11N5OS — CID 106405299

IUPAC3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CCc1ncon1
InChIInChI=1S/C8H11N5OS/c1-2-7-10-11-8(15)13(7)4-3-6-9-5-14-12-6/h5H,2-4H2,1H3,(H,11,15)
InChIKeyPIZVFIKVOPNNEE-UHFFFAOYSA-N
MW225.28 g/mol
LogP1.13
Rot. Bonds4

About 3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione

3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 106405299) has the molecular formula C8H11N5OS and a molecular weight of 225.28 g/mol. Its IUPAC name is 3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID106405299
Molecular FormulaC8H11N5OS
Molecular Weight225.28 g/mol
Exact Mass225.07
IUPAC Name3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CCc1ncon1
InChIInChI=1S/C8H11N5OS/c1-2-7-10-11-8(15)13(7)4-3-6-9-5-14-12-6/h5H,2-4H2,1H3,(H,11,15)
InChIKeyPIZVFIKVOPNNEE-UHFFFAOYSA-N
XLogP1.13
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)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

Related Compounds

3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 106408415
3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione
CID 63958853
6-chloro-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114184770
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106406619
4-(2-cyclopentyloxyethyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 63826502
7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106405502
3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 79362670
6-amino-1-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-dione
CID 106402494
3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 80686439
4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 83017824
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 106405299) is 3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1CCc1ncon1.
What is the InChIKey of 3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PIZVFIKVOPNNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5OS/c1-2-7-10-11-8(15)13(7)4-3-6-9-5-14-12-6/h5H,2-4H2,1H3,(H,11,15).
What are the key properties of 3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 225.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106405299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).