4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide

C25H23F2N5O2S — CID 135357486

About 4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide

4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide (PubChem CID 135357486) has the molecular formula C25H23F2N5O2S and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide
• PubChem CID: 135357486
• Molecular Formula: C25H23F2N5O2S
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.15
• IUPAC Name: 4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide
• SMILES: CN(Cc1ccccc1)Cc1cccc(-c2nnc(Sc3c(F)cc(C(=O)NO)cc3F)n2C)c1
• InChI: InChI=1S/C25H23F2N5O2S/c1-31(14-16-7-4-3-5-8-16)15-17-9-6-10-18(11-17)23-28-29-25(32(23)2)35-22-20(26)12-19(13-21(22)27)24(33)30-34/h3-13,34H,14-15H2,1-2H3,(H,30,33)
• InChIKey: NLEYXVZVINBVID-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?

The IUPAC name of 4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide (CID 135357486) is 4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide.

What is the SMILES notation for 4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?

The canonical SMILES for 4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide is CN(Cc1ccccc1)Cc1cccc(-c2nnc(Sc3c(F)cc(C(=O)NO)cc3F)n2C)c1.

What is the InChIKey of 4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?

The InChIKey is NLEYXVZVINBVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2S/c1-31(14-16-7-4-3-5-8-16)15-17-9-6-10-18(11-17)23-28-29-25(32(23)2)35-22-20(26)12-19(13-21(22)27)24(33)30-34/h3-13,34H,14-15H2,1-2H3,(H,30,33).

What are the key properties of 4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide?

4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide has a molecular weight of 495.56 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[3-[[benzyl(methyl)amino]methyl]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluoro-N-hydroxybenzamide is sourced from PubChem (CID 135357486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).