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

C24H27ClN4O4 — CID 42778475

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

N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-chloro-2,2-dimethylpropanamide (PubChem CID 42778475) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-chloro-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-chloro-2,2-dimethylpropanamide
• PubChem CID: 42778475
• Molecular Formula: C24H27ClN4O4
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.17
• IUPAC Name: N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-chloro-2,2-dimethylpropanamide
• SMILES: CC(C)COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C(C)(C)CCl)cc2)n1
• InChI: InChI=1S/C24H27ClN4O4/c1-15(2)12-31-23-27-21(16-5-10-19-20(11-16)33-14-32-19)29(28-23)18-8-6-17(7-9-18)26-22(30)24(3,4)13-25/h5-11,15H,12-14H2,1-4H3,(H,26,30)
• InChIKey: QQHBREZJWHXCPN-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	4.90
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]-3-chloro-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-chloro-2,2-dimethylpropanamide (CID 42778475) is N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-chloro-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-chloro-2,2-dimethylpropanamide is CC(C)COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C(C)(C)CCl)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]-3-chloro-2,2-dimethylpropanamide?

The InChIKey is QQHBREZJWHXCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-15(2)12-31-23-27-21(16-5-10-19-20(11-16)33-14-32-19)29(28-23)18-8-6-17(7-9-18)26-22(30)24(3,4)13-25/h5-11,15H,12-14H2,1-4H3,(H,26,30).

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

N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-chloro-2,2-dimethylpropanamide has a molecular weight of 470.96 g/mol, XLogP of 4.90, 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]-3-chloro-2,2-dimethylpropanamide is sourced from PubChem (CID 42778475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).