4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione

C7H10F3N3OS — CID 103208779

IUPAC4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(COCC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C7H10F3N3OS/c1-2-13-5(11-12-6(13)15)3-14-4-7(8,9)10/h2-4H2,1H3,(H,12,15)
InChIKeyYXOJRSYFWUVRRO-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.04
Rot. Bonds4

About 4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 103208779) has the molecular formula C7H10F3N3OS and a molecular weight of 241.24 g/mol. Its IUPAC name is 4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID103208779
Molecular FormulaC7H10F3N3OS
Molecular Weight241.24 g/mol
Exact Mass241.05
IUPAC Name4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(COCC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C7H10F3N3OS/c1-2-13-5(11-12-6(13)15)3-14-4-7(8,9)10/h2-4H2,1H3,(H,12,15)
InChIKeyYXOJRSYFWUVRRO-UHFFFAOYSA-N
XLogP2.04
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.04
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

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
4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208780

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione (CID 103208779) is 4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione is CCn1c(COCC(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YXOJRSYFWUVRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3OS/c1-2-13-5(11-12-6(13)15)3-14-4-7(8,9)10/h2-4H2,1H3,(H,12,15).
What are the key properties of 4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 241.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103208779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).