3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

C22H24Cl2N4O3S — CID 2222484

About 3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2222484) has the molecular formula C22H24Cl2N4O3S and a molecular weight of 495.43 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 2222484
• Molecular Formula: C22H24Cl2N4O3S
• Molecular Weight: 495.43 g/mol
• Exact Mass: 494.09
• IUPAC Name: 3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1
• InChI: InChI=1S/C22H24Cl2N4O3S/c1-3-28-20(10-11-25-21(29)15-4-9-18(23)19(24)14-15)26-27-22(28)32-13-12-31-17-7-5-16(30-2)6-8-17/h4-9,14H,3,10-13H2,1-2H3,(H,25,29)
• InChIKey: ROZBVKOVPNQTDB-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.43
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
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 3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2222484) is 3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1.

What is the InChIKey of 3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is ROZBVKOVPNQTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O3S/c1-3-28-20(10-11-25-21(29)15-4-9-18(23)19(24)14-15)26-27-22(28)32-13-12-31-17-7-5-16(30-2)6-8-17/h4-9,14H,3,10-13H2,1-2H3,(H,25,29).

What are the key properties of 3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 495.43 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2222484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).