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

C7H13N3O2S — CID 91693954

IUPAC4-(2-methoxyethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(COC)n[nH]c1=S
InChIInChI=1S/C7H13N3O2S/c1-11-4-3-10-6(5-12-2)8-9-7(10)13/h3-5H2,1-2H3,(H,9,13)
InChIKeyJVRGCWLJNZQBOZ-UHFFFAOYSA-N
MW203.27 g/mol
LogP0.73
Rot. Bonds5

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

4-(2-methoxyethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 91693954) has the molecular formula C7H13N3O2S and a molecular weight of 203.27 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID91693954
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
IUPAC Name4-(2-methoxyethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(COC)n[nH]c1=S
InChIInChI=1S/C7H13N3O2S/c1-11-4-3-10-6(5-12-2)8-9-7(10)13/h3-5H2,1-2H3,(H,9,13)
InChIKeyJVRGCWLJNZQBOZ-UHFFFAOYSA-N
XLogP0.73
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 50.73
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

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-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-(2,2-difluoroethoxy)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 105904457
4-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 105904462
4-(2-methoxyethyl)-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol
CID 115391047

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione (CID 91693954) is 4-(2-methoxyethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(COC)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JVRGCWLJNZQBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S/c1-11-4-3-10-6(5-12-2)8-9-7(10)13/h3-5H2,1-2H3,(H,9,13).
What are the key properties of 4-(2-methoxyethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 203.27 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 91693954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).