N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide

C23H27N5O3S — CID 55845938

About N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide

N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide (PubChem CID 55845938) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide
• PubChem CID: 55845938
• Molecular Formula: C23H27N5O3S
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.18
• IUPAC Name: N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide
• SMILES: CCn1c(SCC(=O)NCCNC(=O)c2ccc(OC)cc2)nnc1-c1ccccc1C
• InChI: InChI=1S/C23H27N5O3S/c1-4-28-21(19-8-6-5-7-16(19)2)26-27-23(28)32-15-20(29)24-13-14-25-22(30)17-9-11-18(31-3)12-10-17/h5-12H,4,13-15H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: JGASPLBPFGIHPC-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	2.92
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-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide?

The IUPAC name of N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide (CID 55845938) is N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide.

What is the SMILES notation for N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide?

The canonical SMILES for N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide is CCn1c(SCC(=O)NCCNC(=O)c2ccc(OC)cc2)nnc1-c1ccccc1C.

What is the InChIKey of N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide?

The InChIKey is JGASPLBPFGIHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-4-28-21(19-8-6-5-7-16(19)2)26-27-23(28)32-15-20(29)24-13-14-25-22(30)17-9-11-18(31-3)12-10-17/h5-12H,4,13-15H2,1-3H3,(H,24,29)(H,25,30).

What are the key properties of N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide?

N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide has a molecular weight of 453.57 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 55845938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).