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

C16H30N5OS+ — CID 9193586

IUPAC3-[1-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nn(C[NH+]2CCC(C)CC2)c1=S
InChIInChI=1S/C16H29N5OS/c1-12(2)10-20-15(5-4-14(17)22)18-21(16(20)23)11-19-8-6-13(3)7-9-19/h12-13H,4-11H2,1-3H3,(H2,17,22)/p+1
InChIKeyRTJALNJJZXIEFJ-UHFFFAOYSA-O
MW340.52 g/mol
LogP0.76
Rot. Bonds7

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

3-[1-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 9193586) has the molecular formula C16H30N5OS+ and a molecular weight of 340.52 g/mol. Its IUPAC name is 3-[1-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[1-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID9193586
Molecular FormulaC16H30N5OS+
Molecular Weight340.52 g/mol
Exact Mass340.22
IUPAC Name3-[1-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nn(C[NH+]2CCC(C)CC2)c1=S
InChIInChI=1S/C16H29N5OS/c1-12(2)10-20-15(5-4-14(17)22)18-21(16(20)23)11-19-8-6-13(3)7-9-19/h12-13H,4-11H2,1-3H3,(H2,17,22)/p+1
InChIKeyRTJALNJJZXIEFJ-UHFFFAOYSA-O
XLogP0.76
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.52
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[1-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 9193586) is 3-[1-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[1-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[1-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is CC(C)Cn1c(CCC(N)=O)nn(C[NH+]2CCC(C)CC2)c1=S.
What is the InChIKey of 3-[1-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is RTJALNJJZXIEFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H29N5OS/c1-12(2)10-20-15(5-4-14(17)22)18-21(16(20)23)11-19-8-6-13(3)7-9-19/h12-13H,4-11H2,1-3H3,(H2,17,22)/p+1.
What are the key properties of 3-[1-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[1-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 340.52 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 9193586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).