2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide

C28H25F4N9OS — CID 6209318

About 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide

2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 6209318) has the molecular formula C28H25F4N9OS and a molecular weight of 611.63 g/mol. Its IUPAC name is 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
• PubChem CID: 6209318
• Molecular Formula: C28H25F4N9OS
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.18
• IUPAC Name: 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
• SMILES: CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1
• InChI: InChI=1S/C28H25F4N9OS/c1-2-39-23(16-41-22(27(31)32)13-21(37-41)26(29)30)34-36-28(39)43-17-24(42)35-33-14-19-15-40(20-11-7-4-8-12-20)38-25(19)18-9-5-3-6-10-18/h3-15,26-27H,2,16-17H2,1H3,(H,35,42)/b33-14-
• InChIKey: FJRJXHPSHGBPRT-DMWKKASYSA-N
• XLogP: 5.51
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide (CID 6209318) is 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide is CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1.

What is the InChIKey of 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide?

The InChIKey is FJRJXHPSHGBPRT-DMWKKASYSA-N. The full InChI is InChI=1S/C28H25F4N9OS/c1-2-39-23(16-41-22(27(31)32)13-21(37-41)26(29)30)34-36-28(39)43-17-24(42)35-33-14-19-15-40(20-11-7-4-8-12-20)38-25(19)18-9-5-3-6-10-18/h3-15,26-27H,2,16-17H2,1H3,(H,35,42)/b33-14-.

What are the key properties of 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide?

2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 611.63 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 6209318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).