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

C6H8F3N3OS — CID 115391047

IUPAC4-(2-methoxyethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C6H8F3N3OS/c1-13-3-2-12-4(6(7,8)9)10-11-5(12)14/h2-3H2,1H3,(H,11,14)
InChIKeyKEYBUYXSAYDOFN-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.61
Rot. Bonds3

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

4-(2-methoxyethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115391047) has the molecular formula C6H8F3N3OS and a molecular weight of 227.21 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115391047
Molecular FormulaC6H8F3N3OS
Molecular Weight227.21 g/mol
Exact Mass227.03
IUPAC Name4-(2-methoxyethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C6H8F3N3OS/c1-13-3-2-12-4(6(7,8)9)10-11-5(12)14/h2-3H2,1H3,(H,11,14)
InChIKeyKEYBUYXSAYDOFN-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
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

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-(2,2,2-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-(2-methoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208785
4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208790

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 115391047) is 4-(2-methoxyethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KEYBUYXSAYDOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3OS/c1-13-3-2-12-4(6(7,8)9)10-11-5(12)14/h2-3H2,1H3,(H,11,14).
What are the key properties of 4-(2-methoxyethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 227.21 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).