2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C25H21BrF3N7O2S — CID 17075913

About 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 17075913) has the molecular formula C25H21BrF3N7O2S and a molecular weight of 620.46 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 17075913
• Molecular Formula: C25H21BrF3N7O2S
• Molecular Weight: 620.46 g/mol
• Exact Mass: 619.06
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: Nn1c(N/N=C/c2ccccc2OCc2cccc(Br)c2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H21BrF3N7O2S/c26-19-8-3-5-16(11-19)14-38-21-10-2-1-6-17(21)13-31-33-23-34-35-24(36(23)30)39-15-22(37)32-20-9-4-7-18(12-20)25(27,28)29/h1-13H,14-15,30H2,(H,32,37)(H,33,34)/b31-13+
• InChIKey: ZSWUXUFXHGKWED-IURWMYGYSA-N
• XLogP: 5.53
• TPSA: 119.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.46
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
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 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 17075913) is 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Nn1c(N/N=C/c2ccccc2OCc2cccc(Br)c2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is ZSWUXUFXHGKWED-IURWMYGYSA-N. The full InChI is InChI=1S/C25H21BrF3N7O2S/c26-19-8-3-5-16(11-19)14-38-21-10-2-1-6-17(21)13-31-33-23-34-35-24(36(23)30)39-15-22(37)32-20-9-4-7-18(12-20)25(27,28)29/h1-13H,14-15,30H2,(H,32,37)(H,33,34)/b31-13+.

What are the key properties of 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 620.46 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 17075913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).