4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide

C26H22BrClN6O2S — CID 16728264

About 4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide

4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide (PubChem CID 16728264) has the molecular formula C26H22BrClN6O2S and a molecular weight of 597.93 g/mol. Its IUPAC name is 4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide
• PubChem CID: 16728264
• Molecular Formula: C26H22BrClN6O2S
• Molecular Weight: 597.93 g/mol
• Exact Mass: 596.04
• IUPAC Name: 4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide
• SMILES: CCc1ccc(-n2c(Br)nnc2SCC(=O)Nc2ccc(C(=O)NCCC#N)cc2Cl)c2ccccc12
• InChI: InChI=1S/C26H22BrClN6O2S/c1-2-16-9-11-22(19-7-4-3-6-18(16)19)34-25(27)32-33-26(34)37-15-23(35)31-21-10-8-17(14-20(21)28)24(36)30-13-5-12-29/h3-4,6-11,14H,2,5,13,15H2,1H3,(H,30,36)(H,31,35)
• InChIKey: UHFOBJDBEXGVAO-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 112.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.93
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide?

The IUPAC name of 4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide (CID 16728264) is 4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide.

What is the SMILES notation for 4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide?

The canonical SMILES for 4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide is CCc1ccc(-n2c(Br)nnc2SCC(=O)Nc2ccc(C(=O)NCCC#N)cc2Cl)c2ccccc12.

What is the InChIKey of 4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide?

The InChIKey is UHFOBJDBEXGVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN6O2S/c1-2-16-9-11-22(19-7-4-3-6-18(16)19)34-25(27)32-33-26(34)37-15-23(35)31-21-10-8-17(14-20(21)28)24(36)30-13-5-12-29/h3-4,6-11,14H,2,5,13,15H2,1H3,(H,30,36)(H,31,35).

What are the key properties of 4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide?

4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide has a molecular weight of 597.93 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide is sourced from PubChem (CID 16728264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).