N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H22Cl2N4O2S — CID 43884750

About N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43884750) has the molecular formula C22H22Cl2N4O2S and a molecular weight of 477.42 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 43884750
• Molecular Formula: C22H22Cl2N4O2S
• Molecular Weight: 477.42 g/mol
• Exact Mass: 476.08
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1C(C)Oc1ccccc1Cl
• InChI: InChI=1S/C22H22Cl2N4O2S/c1-4-11-28-21(15(3)30-19-8-6-5-7-17(19)23)26-27-22(28)31-13-20(29)25-16-10-9-14(2)18(24)12-16/h4-10,12,15H,1,11,13H2,2-3H3,(H,25,29)
• InChIKey: LKEIHBQPJDBKQX-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.42
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43884750) is N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1C(C)Oc1ccccc1Cl.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is LKEIHBQPJDBKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2S/c1-4-11-28-21(15(3)30-19-8-6-5-7-17(19)23)26-27-22(28)31-13-20(29)25-16-10-9-14(2)18(24)12-16/h4-10,12,15H,1,11,13H2,2-3H3,(H,25,29).

What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 477.42 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43884750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).