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

C19H25N7OS2 — CID 86906379

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

1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (PubChem CID 86906379) has the molecular formula C19H25N7OS2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
• PubChem CID: 86906379
• Molecular Formula: C19H25N7OS2
• Molecular Weight: 431.59 g/mol
• Exact Mass: 431.16
• IUPAC Name: 1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
• SMILES: CC(C)n1cnnc1C1CCCN(C(=O)C(C)n2c(-c3cccs3)n[nH]c2=S)C1
• InChI: InChI=1S/C19H25N7OS2/c1-12(2)25-11-20-21-16(25)14-6-4-8-24(10-14)18(27)13(3)26-17(22-23-19(26)28)15-7-5-9-29-15/h5,7,9,11-14H,4,6,8,10H2,1-3H3,(H,23,28)
• InChIKey: NOMYVETYKSRZPR-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 84.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.59
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?

The IUPAC name of 1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (CID 86906379) is 1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.

What is the SMILES notation for 1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?

The canonical SMILES for 1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is CC(C)n1cnnc1C1CCCN(C(=O)C(C)n2c(-c3cccs3)n[nH]c2=S)C1.

What is the InChIKey of 1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?

The InChIKey is NOMYVETYKSRZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7OS2/c1-12(2)25-11-20-21-16(25)14-6-4-8-24(10-14)18(27)13(3)26-17(22-23-19(26)28)15-7-5-9-29-15/h5,7,9,11-14H,4,6,8,10H2,1-3H3,(H,23,28).

What are the key properties of 1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?

1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 431.59 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 86906379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).