3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

C12H20F3N5OS — CID 47060548

IUPAC3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCCCN(Cn1nc(CCC(N)=O)n(C)c1=S)CC(F)(F)F
InChIInChI=1S/C12H20F3N5OS/c1-3-6-19(7-12(13,14)15)8-20-11(22)18(2)10(17-20)5-4-9(16)21/h3-8H2,1-2H3,(H2,16,21)
InChIKeyBZIRXGDRVDUOAZ-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.60
Rot. Bonds8

About 3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 47060548) has the molecular formula C12H20F3N5OS and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID47060548
Molecular FormulaC12H20F3N5OS
Molecular Weight339.39 g/mol
Exact Mass339.13
IUPAC Name3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCCCN(Cn1nc(CCC(N)=O)n(C)c1=S)CC(F)(F)F
InChIInChI=1S/C12H20F3N5OS/c1-3-6-19(7-12(13,14)15)8-20-11(22)18(2)10(17-20)5-4-9(16)21/h3-8H2,1-2H3,(H2,16,21)
InChIKeyBZIRXGDRVDUOAZ-UHFFFAOYSA-N
XLogP1.60
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 47060548) is 3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is CCCN(Cn1nc(CCC(N)=O)n(C)c1=S)CC(F)(F)F.
What is the InChIKey of 3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is BZIRXGDRVDUOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5OS/c1-3-6-19(7-12(13,14)15)8-20-11(22)18(2)10(17-20)5-4-9(16)21/h3-8H2,1-2H3,(H2,16,21).
What are the key properties of 3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 339.39 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 47060548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).