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

C14H18N4OS2 — CID 16573550

IUPAC1-piperidin-1-yl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)N1CCCCC1
InChIInChI=1S/C14H18N4OS2/c19-12(17-7-2-1-3-8-17)6-9-18-13(15-16-14(18)20)11-5-4-10-21-11/h4-5,10H,1-3,6-9H2,(H,16,20)
InChIKeyJFACSOIRPCEBAD-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.07
Rot. Bonds4

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

1-piperidin-1-yl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (PubChem CID 16573550) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-piperidin-1-yl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-piperidin-1-yl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
PubChem CID16573550
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC Name1-piperidin-1-yl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)N1CCCCC1
InChIInChI=1S/C14H18N4OS2/c19-12(17-7-2-1-3-8-17)6-9-18-13(15-16-14(18)20)11-5-4-10-21-11/h4-5,10H,1-3,6-9H2,(H,16,20)
InChIKeyJFACSOIRPCEBAD-UHFFFAOYSA-N
XLogP3.07
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.07
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-piperidin-1-yl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The IUPAC name of 1-piperidin-1-yl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (CID 16573550) is 1-piperidin-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-piperidin-1-yl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-piperidin-1-yl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is O=C(CCn1c(-c2cccs2)n[nH]c1=S)N1CCCCC1.
What is the InChIKey of 1-piperidin-1-yl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The InChIKey is JFACSOIRPCEBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS2/c19-12(17-7-2-1-3-8-17)6-9-18-13(15-16-14(18)20)11-5-4-10-21-11/h4-5,10H,1-3,6-9H2,(H,16,20).
What are the key properties of 1-piperidin-1-yl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
1-piperidin-1-yl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 322.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 16573550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).