[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone

C21H22F2N6OS — CID 86949301

About [3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone

[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone (PubChem CID 86949301) has the molecular formula C21H22F2N6OS and a molecular weight of 444.51 g/mol. Its IUPAC name is [3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: [3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
• PubChem CID: 86949301
• Molecular Formula: C21H22F2N6OS
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.15
• IUPAC Name: [3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
• SMILES: Cn1cc(C(=O)N2CCCC(c3n[nH]c(=S)n3C3CC3)C2)c(-c2ccc(F)cc2F)n1
• InChI: InChI=1S/C21H22F2N6OS/c1-27-11-16(18(26-27)15-7-4-13(22)9-17(15)23)20(30)28-8-2-3-12(10-28)19-24-25-21(31)29(19)14-5-6-14/h4,7,9,11-12,14H,2-3,5-6,8,10H2,1H3,(H,25,31)
• InChIKey: YCVOENOTARDDME-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 71.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?

The IUPAC name of [3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone (CID 86949301) is [3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone.

What is the SMILES notation for [3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?

The canonical SMILES for [3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone is Cn1cc(C(=O)N2CCCC(c3n[nH]c(=S)n3C3CC3)C2)c(-c2ccc(F)cc2F)n1.

What is the InChIKey of [3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?

The InChIKey is YCVOENOTARDDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6OS/c1-27-11-16(18(26-27)15-7-4-13(22)9-17(15)23)20(30)28-8-2-3-12(10-28)19-24-25-21(31)29(19)14-5-6-14/h4,7,9,11-12,14H,2-3,5-6,8,10H2,1H3,(H,25,31).

What are the key properties of [3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?

[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 444.51 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 86949301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).