2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide

C24H26ClN5O4S — CID 19632885

About 2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide

2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide (PubChem CID 19632885) has the molecular formula C24H26ClN5O4S and a molecular weight of 516.02 g/mol. Its IUPAC name is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
• PubChem CID: 19632885
• Molecular Formula: C24H26ClN5O4S
• Molecular Weight: 516.02 g/mol
• Exact Mass: 515.14
• IUPAC Name: 2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
• SMILES: C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H26ClN5O4S/c1-5-12-29-21(14-34-18-9-6-16(7-10-18)24(2,3)4)27-28-23(29)35-15-22(31)26-17-8-11-19(25)20(13-17)30(32)33/h5-11,13H,1,12,14-15H2,2-4H3,(H,26,31)
• InChIKey: IWZCXQUAZWPSCN-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.02
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide (CID 19632885) is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide is C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.

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

The InChIKey is IWZCXQUAZWPSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4S/c1-5-12-29-21(14-34-18-9-6-16(7-10-18)24(2,3)4)27-28-23(29)35-15-22(31)26-17-8-11-19(25)20(13-17)30(32)33/h5-11,13H,1,12,14-15H2,2-4H3,(H,26,31).

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

2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide has a molecular weight of 516.02 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide is sourced from PubChem (CID 19632885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).