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

C6H8F3N3OS — CID 103208800

IUPAC4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(COCC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C6H8F3N3OS/c1-12-4(10-11-5(12)14)2-13-3-6(7,8)9/h2-3H2,1H3,(H,11,14)
InChIKeyITUJHJKVHQGIDV-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.56
Rot. Bonds3

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

4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 103208800) has the molecular formula C6H8F3N3OS and a molecular weight of 227.21 g/mol. Its IUPAC name is 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID103208800
Molecular FormulaC6H8F3N3OS
Molecular Weight227.21 g/mol
Exact Mass227.03
IUPAC Name4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(COCC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C6H8F3N3OS/c1-12-4(10-11-5(12)14)2-13-3-6(7,8)9/h2-3H2,1H3,(H,11,14)
InChIKeyITUJHJKVHQGIDV-UHFFFAOYSA-N
XLogP1.56
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.56
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
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-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208790
4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208795
4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208797
3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 103208799

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione (CID 103208800) is 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione is Cn1c(COCC(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ITUJHJKVHQGIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3OS/c1-12-4(10-11-5(12)14)2-13-3-6(7,8)9/h2-3H2,1H3,(H,11,14).
What are the key properties of 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 227.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103208800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).