4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione

C7H11F3N4S — CID 60893135

IUPAC4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)CC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C7H11F3N4S/c1-3-14-5(11-12-6(14)15)13(2)4-7(8,9)10/h3-4H2,1-2H3,(H,12,15)
InChIKeyFODZVADGKIGKLN-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.96
Rot. Bonds3

About 4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione

4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 60893135) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID60893135
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC Name4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)CC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C7H11F3N4S/c1-3-14-5(11-12-6(14)15)13(2)4-7(8,9)10/h3-4H2,1-2H3,(H,12,15)
InChIKeyFODZVADGKIGKLN-UHFFFAOYSA-N
XLogP1.96
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.96
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-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione (CID 60893135) is 4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione is CCn1c(N(C)CC(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is FODZVADGKIGKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c1-3-14-5(11-12-6(14)15)13(2)4-7(8,9)10/h3-4H2,1-2H3,(H,12,15).
What are the key properties of 4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 240.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 60893135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).