N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-chlorophenoxy)acetohydrazide

C25H28ClN5O3S — CID 16541142

About N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-chlorophenoxy)acetohydrazide

N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-chlorophenoxy)acetohydrazide (PubChem CID 16541142) has the molecular formula C25H28ClN5O3S and a molecular weight of 514.05 g/mol. Its IUPAC name is N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-chlorophenoxy)acetohydrazide.

Molecular Properties

• Compound Name: N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-chlorophenoxy)acetohydrazide
• PubChem CID: 16541142
• Molecular Formula: C25H28ClN5O3S
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.16
• IUPAC Name: N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-chlorophenoxy)acetohydrazide
• SMILES: C=CCn1c(SCC(=O)NNC(=O)COc2ccc(Cl)cc2)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H28ClN5O3S/c1-5-14-31-23(17-6-8-18(9-7-17)25(2,3)4)29-30-24(31)35-16-22(33)28-27-21(32)15-34-20-12-10-19(26)11-13-20/h5-13H,1,14-16H2,2-4H3,(H,27,32)(H,28,33)
• InChIKey: OULFXNLJTFUHQX-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-chlorophenoxy)acetohydrazide?

The IUPAC name of N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-chlorophenoxy)acetohydrazide (CID 16541142) is N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-chlorophenoxy)acetohydrazide.

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

The canonical SMILES for N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-chlorophenoxy)acetohydrazide is C=CCn1c(SCC(=O)NNC(=O)COc2ccc(Cl)cc2)nnc1-c1ccc(C(C)(C)C)cc1.

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

The InChIKey is OULFXNLJTFUHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3S/c1-5-14-31-23(17-6-8-18(9-7-17)25(2,3)4)29-30-24(31)35-16-22(33)28-27-21(32)15-34-20-12-10-19(26)11-13-20/h5-13H,1,14-16H2,2-4H3,(H,27,32)(H,28,33).

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

N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-chlorophenoxy)acetohydrazide has a molecular weight of 514.05 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-chlorophenoxy)acetohydrazide is sourced from PubChem (CID 16541142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).