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

C25H28ClN5O4S — CID 19639670

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

2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide (PubChem CID 19639670) has the molecular formula C25H28ClN5O4S and a molecular weight of 530.05 g/mol. Its IUPAC name is 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
• PubChem CID: 19639670
• Molecular Formula: C25H28ClN5O4S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.16
• IUPAC Name: 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1C(C)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H28ClN5O4S/c1-6-13-30-23(16(2)35-19-10-7-17(8-11-19)25(3,4)5)28-29-24(30)36-15-22(32)27-18-9-12-20(26)21(14-18)31(33)34/h6-12,14,16H,1,13,15H2,2-5H3,(H,27,32)
• InChIKey: XWNFSJYWRRSUHD-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	6.19
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-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide (CID 19639670) is 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-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-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide?

The canonical SMILES for 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1C(C)Oc1ccc(C(C)(C)C)cc1.

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

The InChIKey is XWNFSJYWRRSUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4S/c1-6-13-30-23(16(2)35-19-10-7-17(8-11-19)25(3,4)5)28-29-24(30)36-15-22(32)27-18-9-12-20(26)21(14-18)31(33)34/h6-12,14,16H,1,13,15H2,2-5H3,(H,27,32).

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

2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide has a molecular weight of 530.05 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide is sourced from PubChem (CID 19639670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).