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

C6H9F2N3OS — CID 165463706

IUPAC4-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCc1n[nH]c(=S)n1CC(F)F
InChIInChI=1S/C6H9F2N3OS/c1-12-3-5-9-10-6(13)11(5)2-4(7)8/h4H,2-3H2,1H3,(H,10,13)
InChIKeyCICJLLXBMZCDBJ-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.35
Rot. Bonds4

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

4-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 165463706) has the molecular formula C6H9F2N3OS and a molecular weight of 209.22 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID165463706
Molecular FormulaC6H9F2N3OS
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name4-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCc1n[nH]c(=S)n1CC(F)F
InChIInChI=1S/C6H9F2N3OS/c1-12-3-5-9-10-6(13)11(5)2-4(7)8/h4H,2-3H2,1H3,(H,10,13)
InChIKeyCICJLLXBMZCDBJ-UHFFFAOYSA-N
XLogP1.35
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione (CID 165463706) is 4-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione is COCc1n[nH]c(=S)n1CC(F)F.
What is the InChIKey of 4-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CICJLLXBMZCDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3OS/c1-12-3-5-9-10-6(13)11(5)2-4(7)8/h4H,2-3H2,1H3,(H,10,13).
What are the key properties of 4-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
4-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 209.22 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165463706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).