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

C15H28N5OS+ — CID 9184191

IUPAC3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nn(C[NH+]2CCCCC2)c1=S
InChIInChI=1S/C15H27N5OS/c1-12(2)10-19-14(7-6-13(16)21)17-20(15(19)22)11-18-8-4-3-5-9-18/h12H,3-11H2,1-2H3,(H2,16,21)/p+1
InChIKeyBUGJRKWODILOKY-UHFFFAOYSA-O
MW326.49 g/mol
LogP0.51
Rot. Bonds7

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

3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 9184191) has the molecular formula C15H28N5OS+ and a molecular weight of 326.49 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID9184191
Molecular FormulaC15H28N5OS+
Molecular Weight326.49 g/mol
Exact Mass326.20
IUPAC Name3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nn(C[NH+]2CCCCC2)c1=S
InChIInChI=1S/C15H27N5OS/c1-12(2)10-19-14(7-6-13(16)21)17-20(15(19)22)11-18-8-4-3-5-9-18/h12H,3-11H2,1-2H3,(H2,16,21)/p+1
InChIKeyBUGJRKWODILOKY-UHFFFAOYSA-O
XLogP0.51
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide with MolForge

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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-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9184178
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-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9184192
3-[4-Ethyl-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9184194
3-[4-Ethyl-1-(piperidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9184195
3-[4-Ethyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193225
3-[4-(2-Methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193335
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 9184191) is 3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is CC(C)Cn1c(CCC(N)=O)nn(C[NH+]2CCCCC2)c1=S.
What is the InChIKey of 3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is BUGJRKWODILOKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H27N5OS/c1-12(2)10-19-14(7-6-13(16)21)17-20(15(19)22)11-18-8-4-3-5-9-18/h12H,3-11H2,1-2H3,(H2,16,21)/p+1.
What are the key properties of 3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 326.49 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)-1-(piperidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 9184191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).