N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H25ClN4OS — CID 3704884

About N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3704884) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3704884
• Molecular Formula: C23H25ClN4OS
• Molecular Weight: 441.00 g/mol
• Exact Mass: 440.14
• IUPAC Name: N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nnc1-c1cccc(Cl)c1
• InChI: InChI=1S/C23H25ClN4OS/c1-5-13-28-21(16-9-8-10-17(24)14-16)26-27-22(28)30-15-20(29)25-19-12-7-6-11-18(19)23(2,3)4/h5-12,14H,1,13,15H2,2-4H3,(H,25,29)
• InChIKey: DEWONTJQEKMILB-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.00
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
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 N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3704884) is N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nnc1-c1cccc(Cl)c1.

What is the InChIKey of N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is DEWONTJQEKMILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-5-13-28-21(16-9-8-10-17(24)14-16)26-27-22(28)30-15-20(29)25-19-12-7-6-11-18(19)23(2,3)4/h5-12,14H,1,13,15H2,2-4H3,(H,25,29).

What are the key properties of N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 441.00 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3704884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).