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

C16H26F3N5OS — CID 43033660

IUPAC3-[4-(2-methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nn(CN2CCCC(C(F)(F)F)C2)c1=S
InChIInChI=1S/C16H26F3N5OS/c1-11(2)8-23-14(6-5-13(20)25)21-24(15(23)26)10-22-7-3-4-12(9-22)16(17,18)19/h11-12H,3-10H2,1-2H3,(H2,20,25)
InChIKeyCQWAMAGUSBBJLH-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.72
Rot. Bonds7

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

3-[4-(2-methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 43033660) has the molecular formula C16H26F3N5OS and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID43033660
Molecular FormulaC16H26F3N5OS
Molecular Weight393.48 g/mol
Exact Mass393.18
IUPAC Name3-[4-(2-methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nn(CN2CCCC(C(F)(F)F)C2)c1=S
InChIInChI=1S/C16H26F3N5OS/c1-11(2)8-23-14(6-5-13(20)25)21-24(15(23)26)10-22-7-3-4-12(9-22)16(17,18)19/h11-12H,3-10H2,1-2H3,(H2,20,25)
InChIKeyCQWAMAGUSBBJLH-UHFFFAOYSA-N
XLogP2.72
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.72
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-Methyl-1-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 47060608
3-[4-Methyl-1-(piperidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9184179
3-[4-(2-Methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9184191
3-[4-(2-Methylpropyl)-1-(piperidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9184192
3-[4-Ethyl-1-(piperidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9184195
3-[4-Methyl-1-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193576
3-[4-Methyl-1-[(4-methylpiperidin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193577
3-[1-[(4-Methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193586
3-[1-[(4-Methylpiperidin-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193587
3-[4-Methyl-1-[(3-methylpiperidin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 16382383
1-[(3-Cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide
CID 18093129
3-[4-methyl-1-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 40973058

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-(2-methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide (CID 43033660) is 3-[4-(2-methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(2-methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(2-methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide is CC(C)Cn1c(CCC(N)=O)nn(CN2CCCC(C(F)(F)F)C2)c1=S.
What is the InChIKey of 3-[4-(2-methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is CQWAMAGUSBBJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5OS/c1-11(2)8-23-14(6-5-13(20)25)21-24(15(23)26)10-22-7-3-4-12(9-22)16(17,18)19/h11-12H,3-10H2,1-2H3,(H2,20,25).
What are the key properties of 3-[4-(2-methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide?
3-[4-(2-methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 393.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)-5-sulfanylidene-1-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 43033660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).