N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine

C24H22ClFN4O2S — CID 142353965

About N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine

N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine (PubChem CID 142353965) has the molecular formula C24H22ClFN4O2S and a molecular weight of 484.98 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine
• PubChem CID: 142353965
• Molecular Formula: C24H22ClFN4O2S
• Molecular Weight: 484.98 g/mol
• Exact Mass: 484.11
• IUPAC Name: N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSCCc2ccc(Cl)cc2)nnc1-c1ccccc1F
• InChI: InChI=1S/C24H22ClFN4O2S/c1-31-20-8-5-9-21(32-2)22(20)30-23(18-6-3-4-7-19(18)26)27-28-24(30)29-33-15-14-16-10-12-17(25)13-11-16/h3-13H,14-15H2,1-2H3,(H,28,29)
• InChIKey: CTKUQFDBKDZDHY-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.98
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine?

The IUPAC name of N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine (CID 142353965) is N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine?

The canonical SMILES for N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSCCc2ccc(Cl)cc2)nnc1-c1ccccc1F.

What is the InChIKey of N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine?

The InChIKey is CTKUQFDBKDZDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2S/c1-31-20-8-5-9-21(32-2)22(20)30-23(18-6-3-4-7-19(18)26)27-28-24(30)29-33-15-14-16-10-12-17(25)13-11-16/h3-13H,14-15H2,1-2H3,(H,28,29).

What are the key properties of N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine?

N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine has a molecular weight of 484.98 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 142353965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).