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

C6H9F2N3OS — CID 115391156

IUPAC3-(difluoromethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(C(F)F)n[nH]c1=S
InChIInChI=1S/C6H9F2N3OS/c1-12-3-2-11-5(4(7)8)9-10-6(11)13/h4H,2-3H2,1H3,(H,10,13)
InChIKeyGRVJJGJTMZTZJS-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.52
Rot. Bonds4

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

3-(difluoromethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115391156) has the molecular formula C6H9F2N3OS and a molecular weight of 209.22 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115391156
Molecular FormulaC6H9F2N3OS
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name3-(difluoromethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(C(F)F)n[nH]c1=S
InChIInChI=1S/C6H9F2N3OS/c1-12-3-2-11-5(4(7)8)9-10-6(11)13/h4H,2-3H2,1H3,(H,10,13)
InChIKeyGRVJJGJTMZTZJS-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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)-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-propyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63827907
3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63827908
4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828268
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828270
3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828625
3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 64574311
3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 81606258
3-(hydroxymethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 81606959
3-(hydroxymethyl)-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 81607295
3-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 103208778

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(difluoromethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 115391156) is 3-(difluoromethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(difluoromethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(difluoromethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(C(F)F)n[nH]c1=S.
What is the InChIKey of 3-(difluoromethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GRVJJGJTMZTZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3OS/c1-12-3-2-11-5(4(7)8)9-10-6(11)13/h4H,2-3H2,1H3,(H,10,13).
What are the key properties of 3-(difluoromethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-(difluoromethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 209.22 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).