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

C8H15N3O2S — CID 115391195

IUPAC3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOCc1n[nH]c(=S)n1CCOC
InChIInChI=1S/C8H15N3O2S/c1-3-13-6-7-9-10-8(14)11(7)4-5-12-2/h3-6H2,1-2H3,(H,10,14)
InChIKeyNNJVQGNDLCKOKG-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.12
Rot. Bonds6

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

3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115391195) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115391195
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC Name3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOCc1n[nH]c(=S)n1CCOC
InChIInChI=1S/C8H15N3O2S/c1-3-13-6-7-9-10-8(14)11(7)4-5-12-2/h3-6H2,1-2H3,(H,10,14)
InChIKeyNNJVQGNDLCKOKG-UHFFFAOYSA-N
XLogP1.12
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(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 3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 115391195) is 3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is CCOCc1n[nH]c(=S)n1CCOC.
What is the InChIKey of 3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NNJVQGNDLCKOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S/c1-3-13-6-7-9-10-8(14)11(7)4-5-12-2/h3-6H2,1-2H3,(H,10,14).
What are the key properties of 3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 217.29 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).