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

C21H22N4O4 — CID 1029342

IUPACN-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
SMILESCCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C(C)C)cc2)n1
InChIInChI=1S/C21H22N4O4/c1-4-27-21-23-19(14-5-10-17-18(11-14)29-12-28-17)25(24-21)16-8-6-15(7-9-16)22-20(26)13(2)3/h5-11,13H,4,12H2,1-3H3,(H,22,26)
InChIKeyHBNFLCSGJVWFGT-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.66
Rot. Bonds6

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

N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide (PubChem CID 1029342) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
PubChem CID1029342
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
SMILESCCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)C(C)C)cc2)n1
InChIInChI=1S/C21H22N4O4/c1-4-27-21-23-19(14-5-10-17-18(11-14)29-12-28-17)25(24-21)16-8-6-15(7-9-16)22-20(26)13(2)3/h5-11,13H,4,12H2,1-3H3,(H,22,26)
InChIKeyHBNFLCSGJVWFGT-UHFFFAOYSA-N
XLogP3.66
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-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

Related Compounds

N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029397
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloropropanamide
CID 42778478
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 1029375
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-3,4-dichlorobenzamide
CID 1029360
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide
CID 42778476
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
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide
CID 1029219
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1030243
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 1029434
(2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 42665255
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
CID 42809860
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide
CID 42778436

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide (CID 1029342) is N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide is CCOc1nc(-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-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide?
The InChIKey is HBNFLCSGJVWFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-27-21-23-19(14-5-10-17-18(11-14)29-12-28-17)25(24-21)16-8-6-15(7-9-16)22-20(26)13(2)3/h5-11,13H,4,12H2,1-3H3,(H,22,26).
What are the key properties of N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide?
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 394.43 g/mol, XLogP of 3.66, 6 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-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 1029342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).