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

C17H20F3N9OS — CID 6209348

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

N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6209348) has the molecular formula C17H20F3N9OS and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6209348
• Molecular Formula: C17H20F3N9OS
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.15
• IUPAC Name: N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCn1c(SCC(=O)N/N=C\c2cnn(C)c2C)nnc1-c1cc(C(F)(F)F)n(C)n1
• InChI: InChI=1S/C17H20F3N9OS/c1-5-29-15(12-6-13(17(18,19)20)28(4)26-12)24-25-16(29)31-9-14(30)23-21-7-11-8-22-27(3)10(11)2/h6-8H,5,9H2,1-4H3,(H,23,30)/b21-7-
• InChIKey: WZJDJNHDHZFGRN-YXSASFKJSA-N
• XLogP: 2.00
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	2.00
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 N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6209348) is N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)N/N=C\c2cnn(C)c2C)nnc1-c1cc(C(F)(F)F)n(C)n1.

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

The InChIKey is WZJDJNHDHZFGRN-YXSASFKJSA-N. The full InChI is InChI=1S/C17H20F3N9OS/c1-5-29-15(12-6-13(17(18,19)20)28(4)26-12)24-25-16(29)31-9-14(30)23-21-7-11-8-22-27(3)10(11)2/h6-8H,5,9H2,1-4H3,(H,23,30)/b21-7-.

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

N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 455.47 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6209348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).