butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C22H25N5O4S — CID 2468580

About butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2468580) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 2468580
• Molecular Formula: C22H25N5O4S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.16
• IUPAC Name: butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2N)cc1
• InChI: InChI=1S/C22H25N5O4S/c1-3-4-13-31-21(29)15-9-11-16(12-10-15)24-19(28)14-32-22-26-25-20(27(22)23)17-7-5-6-8-18(17)30-2/h5-12H,3-4,13-14,23H2,1-2H3,(H,24,28)
• InChIKey: HKFCYXYRXRHWIQ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2468580) is butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2N)cc1.

What is the InChIKey of butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is HKFCYXYRXRHWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-3-4-13-31-21(29)15-9-11-16(12-10-15)24-19(28)14-32-22-26-25-20(27(22)23)17-7-5-6-8-18(17)30-2/h5-12H,3-4,13-14,23H2,1-2H3,(H,24,28).

What are the key properties of butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 455.54 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2468580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).