3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole

C23H25Cl2N3OS — CID 3454043

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 3454043) has the molecular formula C23H25Cl2N3OS and a molecular weight of 462.45 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 3454043
• Molecular Formula: C23H25Cl2N3OS
• Molecular Weight: 462.45 g/mol
• Exact Mass: 461.11
• IUPAC Name: 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H25Cl2N3OS/c1-5-10-28-22(13-29-21-11-16(4)6-8-18(21)15(2)3)26-27-23(28)30-14-17-7-9-19(24)20(25)12-17/h5-9,11-12,15H,1,10,13-14H2,2-4H3
• InChIKey: BYXCAPYNBPJHDH-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 39.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.45
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (CID 3454043) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.

What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?

The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?

The InChIKey is BYXCAPYNBPJHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3OS/c1-5-10-28-22(13-29-21-11-16(4)6-8-18(21)15(2)3)26-27-23(28)30-14-17-7-9-19(24)20(25)12-17/h5-9,11-12,15H,1,10,13-14H2,2-4H3.

What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 462.45 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 3454043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).