3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

C13H18N4OS2 — CID 82429476

IUPAC3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1nc(C2CC2)sc1-c1n[nH]c(=S)n1CCOC
InChIInChI=1S/C13H18N4OS2/c1-3-9-10(20-12(14-9)8-4-5-8)11-15-16-13(19)17(11)6-7-18-2/h8H,3-7H2,1-2H3,(H,16,19)
InChIKeySGSNDIKNEFMISO-UHFFFAOYSA-N
MW310.45 g/mol
LogP3.15
Rot. Bonds6

About 3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 82429476) has the molecular formula C13H18N4OS2 and a molecular weight of 310.45 g/mol. Its IUPAC name is 3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID82429476
Molecular FormulaC13H18N4OS2
Molecular Weight310.45 g/mol
Exact Mass310.09
IUPAC Name3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1nc(C2CC2)sc1-c1n[nH]c(=S)n1CCOC
InChIInChI=1S/C13H18N4OS2/c1-3-9-10(20-12(14-9)8-4-5-8)11-15-16-13(19)17(11)6-7-18-2/h8H,3-7H2,1-2H3,(H,16,19)
InChIKeySGSNDIKNEFMISO-UHFFFAOYSA-N
XLogP3.15
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-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-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 82435855
3-(3-ethyl-1-methylpyrazol-4-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 102810800
3-cyclopentyl-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391255
3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391119
4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82423562
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 82442056
4-ethyl-3-(2-methyl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82431238
3-(2-ethyl-5-methylpyrazol-3-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391298
3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391250
4-(2-methoxyethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115391102
4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 115391281
3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 82425765

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 82429476) is 3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is CCc1nc(C2CC2)sc1-c1n[nH]c(=S)n1CCOC.
What is the InChIKey of 3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SGSNDIKNEFMISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS2/c1-3-9-10(20-12(14-9)8-4-5-8)11-15-16-13(19)17(11)6-7-18-2/h8H,3-7H2,1-2H3,(H,16,19).
What are the key properties of 3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 310.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82429476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).