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

C7H13N3OS — CID 87258042

IUPAC3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCOCc1n[nH]c(=S)n1CC
InChIInChI=1S/C7H13N3OS/c1-3-10-6(5-11-4-2)8-9-7(10)12/h3-5H2,1-2H3,(H,9,12)
InChIKeyKFOPYXCVMCWKOI-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.50
Rot. Bonds4

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

3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 87258042) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID87258042
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCOCc1n[nH]c(=S)n1CC
InChIInChI=1S/C7H13N3OS/c1-3-10-6(5-11-4-2)8-9-7(10)12/h3-5H2,1-2H3,(H,9,12)
InChIKeyKFOPYXCVMCWKOI-UHFFFAOYSA-N
XLogP1.50
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 3854732
Ethyl 2-(3-methyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate
CID 13693719
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-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-(hydroxymethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 81606959
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-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 3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 87258042) is 3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCOCc1n[nH]c(=S)n1CC.
What is the InChIKey of 3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KFOPYXCVMCWKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-3-10-6(5-11-4-2)8-9-7(10)12/h3-5H2,1-2H3,(H,9,12).
What are the key properties of 3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 187.27 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 87258042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).