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

C13H22F3N5OS — CID 47060608

IUPAC3-[4-methyl-1-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)CN(Cn1nc(CCC(N)=O)n(C)c1=S)CC(F)(F)F
InChIInChI=1S/C13H22F3N5OS/c1-9(2)6-20(7-13(14,15)16)8-21-12(23)19(3)11(18-21)5-4-10(17)22/h9H,4-8H2,1-3H3,(H2,17,22)
InChIKeyFQGHGUAECUDQNJ-UHFFFAOYSA-N
MW353.41 g/mol
LogP1.85
Rot. Bonds8

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

3-[4-methyl-1-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 47060608) has the molecular formula C13H22F3N5OS and a molecular weight of 353.41 g/mol. Its IUPAC name is 3-[4-methyl-1-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-methyl-1-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID47060608
Molecular FormulaC13H22F3N5OS
Molecular Weight353.41 g/mol
Exact Mass353.15
IUPAC Name3-[4-methyl-1-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)CN(Cn1nc(CCC(N)=O)n(C)c1=S)CC(F)(F)F
InChIInChI=1S/C13H22F3N5OS/c1-9(2)6-20(7-13(14,15)16)8-21-12(23)19(3)11(18-21)5-4-10(17)22/h9H,4-8H2,1-3H3,(H2,17,22)
InChIKeyFQGHGUAECUDQNJ-UHFFFAOYSA-N
XLogP1.85
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-Methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide
CID 43033660
3-[4-Methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 47060548
2-[3-Cyclopropyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]acetamide
CID 47060549
3-[4-(2-methylpropyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]propanamide
CID 4962448
3-[4-(2-Methylpropyl)-1-(piperidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9184192
3-[4-Methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193216
3-[4-Ethyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193226
3-[1-[[Bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 18267198
3-[1-[[Bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 31670778
3-[1-[[Bis(2-methylpropyl)amino]methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 37653969
3-[1-[[2-Cyanoethyl(ethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 47453450
4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
CID 60864508

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-1-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-methyl-1-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 47060608) is 3-[4-methyl-1-[[2-methylpropyl(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-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-methyl-1-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is CC(C)CN(Cn1nc(CCC(N)=O)n(C)c1=S)CC(F)(F)F.
What is the InChIKey of 3-[4-methyl-1-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is FQGHGUAECUDQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N5OS/c1-9(2)6-20(7-13(14,15)16)8-21-12(23)19(3)11(18-21)5-4-10(17)22/h9H,4-8H2,1-3H3,(H2,17,22).
What are the key properties of 3-[4-methyl-1-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[4-methyl-1-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 353.41 g/mol, XLogP of 1.85, 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-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 47060608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).