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

C23H26N4O4 — CID 1029397

IUPACN-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
SMILESCC(C)COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C(C)C)cc2)n1
InChIInChI=1S/C23H26N4O4/c1-14(2)12-29-23-25-21(16-5-10-19-20(11-16)31-13-30-19)27(26-23)18-8-6-17(7-9-18)24-22(28)15(3)4/h5-11,14-15H,12-13H2,1-4H3,(H,24,28)
InChIKeyWHKWFFCCOBILOO-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.29
Rot. Bonds7

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

N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide (PubChem CID 1029397) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 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-methylpropanamide.

Molecular Properties

Compound NameN-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
PubChem CID1029397
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
SMILESCC(C)COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C(C)C)cc2)n1
InChIInChI=1S/C23H26N4O4/c1-14(2)12-29-23-25-21(16-5-10-19-20(11-16)31-13-30-19)27(26-23)18-8-6-17(7-9-18)24-22(28)15(3)4/h5-11,14-15H,12-13H2,1-4H3,(H,24,28)
InChIKeyWHKWFFCCOBILOO-UHFFFAOYSA-N
XLogP4.29
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylpropanamide?
The IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide (CID 1029397) is N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide.
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-methylpropanamide?
The canonical SMILES for N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide is CC(C)COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C(C)C)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-methylpropanamide?
The InChIKey is WHKWFFCCOBILOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14(2)12-29-23-25-21(16-5-10-19-20(11-16)31-13-30-19)27(26-23)18-8-6-17(7-9-18)24-22(28)15(3)4/h5-11,14-15H,12-13H2,1-4H3,(H,24,28).
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-methylpropanamide?
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 422.49 g/mol, XLogP of 4.29, 7 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-methylpropanamide is sourced from PubChem (CID 1029397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).