methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate

C21H17BrF3N5O3S — CID 139220912

About methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 139220912) has the molecular formula C21H17BrF3N5O3S and a molecular weight of 556.36 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

• Compound Name: methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate
• PubChem CID: 139220912
• Molecular Formula: C21H17BrF3N5O3S
• Molecular Weight: 556.36 g/mol
• Exact Mass: 555.02
• IUPAC Name: methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate
• SMILES: CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(C(F)(F)F)n1/N=C/c1ccc(Br)cc1
• InChI: InChI=1S/C21H17BrF3N5O3S/c1-32-18(31)17(29-33-2)16-6-4-3-5-14(16)12-34-20-28-27-19(21(23,24)25)30(20)26-11-13-7-9-15(22)10-8-13/h3-11H,12H2,1-2H3/b26-11+,29-17+
• InChIKey: SAMHCRKCJQLENV-DUOGVDFRSA-N
• XLogP: 4.76
• TPSA: 90.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.36
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate?

The IUPAC name of methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate (CID 139220912) is methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate.

What is the SMILES notation for methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate?

The canonical SMILES for methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(C(F)(F)F)n1/N=C/c1ccc(Br)cc1.

What is the InChIKey of methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate?

The InChIKey is SAMHCRKCJQLENV-DUOGVDFRSA-N. The full InChI is InChI=1S/C21H17BrF3N5O3S/c1-32-18(31)17(29-33-2)16-6-4-3-5-14(16)12-34-20-28-27-19(21(23,24)25)30(20)26-11-13-7-9-15(22)10-8-13/h3-11H,12H2,1-2H3/b26-11+,29-17+.

What are the key properties of methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate?

methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 556.36 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[2-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 139220912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).