3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole

C24H21Cl2N3S2 — CID 17307593

About 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole

3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 17307593) has the molecular formula C24H21Cl2N3S2 and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 17307593
• Molecular Formula: C24H21Cl2N3S2
• Molecular Weight: 486.49 g/mol
• Exact Mass: 485.06
• IUPAC Name: 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1csc(C)c1-c1ccc(C)cc1
• InChI: InChI=1S/C24H21Cl2N3S2/c1-4-12-29-23(19-14-30-16(3)22(19)17-10-8-15(2)9-11-17)27-28-24(29)31-13-18-20(25)6-5-7-21(18)26/h4-11,14H,1,12-13H2,2-3H3
• InChIKey: QLLMWUKIXABYOZ-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	8.08
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-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole (CID 17307593) is 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole.

What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole?

The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1csc(C)c1-c1ccc(C)cc1.

What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole?

The InChIKey is QLLMWUKIXABYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3S2/c1-4-12-29-23(19-14-30-16(3)22(19)17-10-8-15(2)9-11-17)27-28-24(29)31-13-18-20(25)6-5-7-21(18)26/h4-11,14H,1,12-13H2,2-3H3.

What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole?

3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 486.49 g/mol, XLogP of 8.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 17307593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).