N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide

C28H27BrFN5O3S — CID 44912329

About N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide

N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide (PubChem CID 44912329) has the molecular formula C28H27BrFN5O3S and a molecular weight of 612.53 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
• PubChem CID: 44912329
• Molecular Formula: C28H27BrFN5O3S
• Molecular Weight: 612.53 g/mol
• Exact Mass: 611.10
• IUPAC Name: N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
• SMILES: CCCCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C28H27BrFN5O3S/c1-2-3-16-38-24-14-4-19(5-15-24)27(37)31-17-25-33-34-28(35(25)23-12-6-20(29)7-13-23)39-18-26(36)32-22-10-8-21(30)9-11-22/h4-15H,2-3,16-18H2,1H3,(H,31,37)(H,32,36)
• InChIKey: ZYMXBRWYRCLVGF-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.53
LogP ≤ 5	6.01
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 N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide?

The IUPAC name of N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide (CID 44912329) is N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide.

What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide?

The canonical SMILES for N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(Br)cc2)cc1.

What is the InChIKey of N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide?

The InChIKey is ZYMXBRWYRCLVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrFN5O3S/c1-2-3-16-38-24-14-4-19(5-15-24)27(37)31-17-25-33-34-28(35(25)23-12-6-20(29)7-13-23)39-18-26(36)32-22-10-8-21(30)9-11-22/h4-15H,2-3,16-18H2,1H3,(H,31,37)(H,32,36).

What are the key properties of N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide?

N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide has a molecular weight of 612.53 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide is sourced from PubChem (CID 44912329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).