3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione

C8H15N3O2S — CID 20577145

IUPAC3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCOC(OCC)c1n[nH]c(=S)n1C
InChIInChI=1S/C8H15N3O2S/c1-4-12-7(13-5-2)6-9-10-8(14)11(6)3/h7H,4-5H2,1-3H3,(H,10,14)
InChIKeyXFDRIWPFGHMLIS-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.55
Rot. Bonds5

About 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 20577145) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID20577145
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC Name3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCOC(OCC)c1n[nH]c(=S)n1C
InChIInChI=1S/C8H15N3O2S/c1-4-12-7(13-5-2)6-9-10-8(14)11(6)3/h7H,4-5H2,1-3H3,(H,10,14)
InChIKeyXFDRIWPFGHMLIS-UHFFFAOYSA-N
XLogP1.55
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 20577145) is 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione is CCOC(OCC)c1n[nH]c(=S)n1C.
What is the InChIKey of 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XFDRIWPFGHMLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S/c1-4-12-7(13-5-2)6-9-10-8(14)11(6)3/h7H,4-5H2,1-3H3,(H,10,14).
What are the key properties of 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 217.29 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 20577145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).