4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

C24H20BrF3N6O3S — CID 3168774

About 4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 3168774) has the molecular formula C24H20BrF3N6O3S and a molecular weight of 609.43 g/mol. Its IUPAC name is 4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

• Compound Name: 4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
• PubChem CID: 3168774
• Molecular Formula: C24H20BrF3N6O3S
• Molecular Weight: 609.43 g/mol
• Exact Mass: 608.05
• IUPAC Name: 4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
• SMILES: O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1Cc1ccco1)NNC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C24H20BrF3N6O3S/c25-17-8-6-15(7-9-17)22(36)32-31-21(35)14-38-23-33-30-20(34(23)13-19-5-2-10-37-19)12-29-18-4-1-3-16(11-18)24(26,27)28/h1-11,29H,12-14H2,(H,31,35)(H,32,36)
• InChIKey: ZQGXVMRCAIHMOT-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 114.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.43
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?

The IUPAC name of 4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 3168774) is 4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

What is the SMILES notation for 4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?

The canonical SMILES for 4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1Cc1ccco1)NNC(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?

The InChIKey is ZQGXVMRCAIHMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF3N6O3S/c25-17-8-6-15(7-9-17)22(36)32-31-21(35)14-38-23-33-30-20(34(23)13-19-5-2-10-37-19)12-29-18-4-1-3-16(11-18)24(26,27)28/h1-11,29H,12-14H2,(H,31,35)(H,32,36).

What are the key properties of 4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?

4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 609.43 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N'-[2-[[4-(furan-2-ylmethyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 3168774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).