1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

C15H20N4OS2 — CID 18105326

IUPAC1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
SMILESCC1CCCN(C(=O)CCn2c(-c3cccs3)n[nH]c2=S)C1
InChIInChI=1S/C15H20N4OS2/c1-11-4-2-7-18(10-11)13(20)6-8-19-14(16-17-15(19)21)12-5-3-9-22-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,17,21)
InChIKeyLWANPKKRBISJOC-UHFFFAOYSA-N
MW336.49 g/mol
LogP3.32
Rot. Bonds4

About 1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (PubChem CID 18105326) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
PubChem CID18105326
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC Name1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
SMILESCC1CCCN(C(=O)CCn2c(-c3cccs3)n[nH]c2=S)C1
InChIInChI=1S/C15H20N4OS2/c1-11-4-2-7-18(10-11)13(20)6-8-19-14(16-17-15(19)21)12-5-3-9-22-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,17,21)
InChIKeyLWANPKKRBISJOC-UHFFFAOYSA-N
XLogP3.32
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
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 1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The IUPAC name of 1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (CID 18105326) is 1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is CC1CCCN(C(=O)CCn2c(-c3cccs3)n[nH]c2=S)C1.
What is the InChIKey of 1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The InChIKey is LWANPKKRBISJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-11-4-2-7-18(10-11)13(20)6-8-19-14(16-17-15(19)21)12-5-3-9-22-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,17,21).
What are the key properties of 1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 336.49 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 18105326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).