2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide

C25H19BrCl2N8O2S — CID 4065637

About 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide

2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide (PubChem CID 4065637) has the molecular formula C25H19BrCl2N8O2S and a molecular weight of 646.36 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 4065637
• Molecular Formula: C25H19BrCl2N8O2S
• Molecular Weight: 646.36 g/mol
• Exact Mass: 643.99
• IUPAC Name: 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
• SMILES: COc1ccc(Br)cc1C=NNC(=O)CSc1nnc(Cn2nnc3ccccc32)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H19BrCl2N8O2S/c1-38-22-9-6-16(26)10-15(22)12-29-32-24(37)14-39-25-33-31-23(36(25)20-8-7-17(27)11-18(20)28)13-35-21-5-3-2-4-19(21)30-34-35/h2-12H,13-14H2,1H3,(H,32,37)
• InChIKey: YLTRJFHUGVSLFJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.36
LogP ≤ 5	5.38
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 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide (CID 4065637) is 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide is COc1ccc(Br)cc1C=NNC(=O)CSc1nnc(Cn2nnc3ccccc32)n1-c1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?

The InChIKey is YLTRJFHUGVSLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrCl2N8O2S/c1-38-22-9-6-16(26)10-15(22)12-29-32-24(37)14-39-25-33-31-23(36(25)20-8-7-17(27)11-18(20)28)13-35-21-5-3-2-4-19(21)30-34-35/h2-12H,13-14H2,1H3,(H,32,37).

What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?

2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 646.36 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4065637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).