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

C8H15N3OS — CID 107939409

IUPAC4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCOCc1n[nH]c(=S)n1CC
InChIInChI=1S/C8H15N3OS/c1-3-5-12-6-7-9-10-8(13)11(7)4-2/h3-6H2,1-2H3,(H,10,13)
InChIKeyHOVWIFUHMYWTJV-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.89
Rot. Bonds5

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

4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 107939409) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID107939409
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCOCc1n[nH]c(=S)n1CC
InChIInChI=1S/C8H15N3OS/c1-3-5-12-6-7-9-10-8(13)11(7)4-2/h3-6H2,1-2H3,(H,10,13)
InChIKeyHOVWIFUHMYWTJV-UHFFFAOYSA-N
XLogP1.89
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-ethyl-3-(propoxymethyl)-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

4-(2-Methoxyethyl)-5-propyl-4h-1,2,4-triazole-3-thiol
CID 3228303
5-(methoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 3283745
3-propyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63827907
3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63827908
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828270
3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828625
4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208779
4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208782
4-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208784
4-(2-methoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208785
4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208790
4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208797

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione (CID 107939409) is 4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione is CCCOCc1n[nH]c(=S)n1CC.
What is the InChIKey of 4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HOVWIFUHMYWTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-3-5-12-6-7-9-10-8(13)11(7)4-2/h3-6H2,1-2H3,(H,10,13).
What are the key properties of 4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 201.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107939409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).