N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide

C27H25ClN4O4 — CID 42778476

About N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide

N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide (PubChem CID 42778476) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide
• PubChem CID: 42778476
• Molecular Formula: C27H25ClN4O4
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.16
• IUPAC Name: N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide
• SMILES: CC(C)COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C(Cl)c3ccccc3)cc2)n1
• InChI: InChI=1S/C27H25ClN4O4/c1-17(2)15-34-27-30-25(19-8-13-22-23(14-19)36-16-35-22)32(31-27)21-11-9-20(10-12-21)29-26(33)24(28)18-6-4-3-5-7-18/h3-14,17,24H,15-16H2,1-2H3,(H,29,33)
• InChIKey: UNEOUDQGKKVQKY-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide?

The IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide (CID 42778476) is N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide.

What is the SMILES notation for N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide?

The canonical SMILES for N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide is CC(C)COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C(Cl)c3ccccc3)cc2)n1.

What is the InChIKey of N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide?

The InChIKey is UNEOUDQGKKVQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-17(2)15-34-27-30-25(19-8-13-22-23(14-19)36-16-35-22)32(31-27)21-11-9-20(10-12-21)29-26(33)24(28)18-6-4-3-5-7-18/h3-14,17,24H,15-16H2,1-2H3,(H,29,33).

What are the key properties of N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide?

N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide has a molecular weight of 504.97 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide is sourced from PubChem (CID 42778476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).