2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C24H20BrN5O2S — CID 175966001

About 2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 175966001) has the molecular formula C24H20BrN5O2S and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 175966001
• Molecular Formula: C24H20BrN5O2S
• Molecular Weight: 522.43 g/mol
• Exact Mass: 521.05
• IUPAC Name: 2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• SMILES: O=C(CSc1nnc(COc2ccccc2)n1N=Cc1ccc(Br)cc1)Nc1ccccc1
• InChI: InChI=1S/C24H20BrN5O2S/c25-19-13-11-18(12-14-19)15-26-30-22(16-32-21-9-5-2-6-10-21)28-29-24(30)33-17-23(31)27-20-7-3-1-4-8-20/h1-15H,16-17H2,(H,27,31)
• InChIKey: SKUPWOAJHQLCGN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 175966001) is 2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

What is the SMILES notation for 2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The canonical SMILES for 2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1nnc(COc2ccccc2)n1N=Cc1ccc(Br)cc1)Nc1ccccc1.

What is the InChIKey of 2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The InChIKey is SKUPWOAJHQLCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O2S/c25-19-13-11-18(12-14-19)15-26-30-22(16-32-21-9-5-2-6-10-21)28-29-24(30)33-17-23(31)27-20-7-3-1-4-8-20/h1-15H,16-17H2,(H,27,31).

What are the key properties of 2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 522.43 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 175966001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).