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

C11H19N3S — CID 79362670

IUPAC3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1C1C(C)(C)C1(C)C
InChIInChI=1S/C11H19N3S/c1-6-7-12-13-9(15)14(7)8-10(2,3)11(8,4)5/h8H,6H2,1-5H3,(H,13,15)
InChIKeyKFMVPHZCHXJMCS-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.11
Rot. Bonds2

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

3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 79362670) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
PubChem CID79362670
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1C1C(C)(C)C1(C)C
InChIInChI=1S/C11H19N3S/c1-6-7-12-13-9(15)14(7)8-10(2,3)11(8,4)5/h8H,6H2,1-5H3,(H,13,15)
InChIKeyKFMVPHZCHXJMCS-UHFFFAOYSA-N
XLogP3.11
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-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-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 79351234
4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 63999957
3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
CID 63829600
4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 83017824
3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione
CID 63958853
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione
CID 79363266
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione
CID 106290343
4-(2-cyclopentyloxyethyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 63826502
4-cyclopropyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione
CID 107939421
3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 106405299

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione (CID 79362670) is 3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1C1C(C)(C)C1(C)C.
What is the InChIKey of 3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KFMVPHZCHXJMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-6-7-12-13-9(15)14(7)8-10(2,3)11(8,4)5/h8H,6H2,1-5H3,(H,13,15).
What are the key properties of 3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 225.36 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79362670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).