3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole

C21H22ClN3S — CID 7564369

About 3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole

3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 7564369) has the molecular formula C21H22ClN3S and a molecular weight of 383.95 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
• PubChem CID: 7564369
• Molecular Formula: C21H22ClN3S
• Molecular Weight: 383.95 g/mol
• Exact Mass: 383.12
• IUPAC Name: 3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
• SMILES: C=CCSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1Cl
• InChI: InChI=1S/C21H22ClN3S/c1-5-14-26-20-24-23-19(25(20)18-9-7-6-8-17(18)22)15-10-12-16(13-11-15)21(2,3)4/h5-13H,1,14H2,2-4H3
• InChIKey: VKPNCQYJKPMUMC-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.95
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?

The IUPAC name of 3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole (CID 7564369) is 3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole.

What is the SMILES notation for 3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?

The canonical SMILES for 3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1Cl.

What is the InChIKey of 3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?

The InChIKey is VKPNCQYJKPMUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3S/c1-5-14-26-20-24-23-19(25(20)18-9-7-6-8-17(18)22)15-10-12-16(13-11-15)21(2,3)4/h5-13H,1,14H2,2-4H3.

What are the key properties of 3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?

3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 383.95 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 7564369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).