1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one

C20H27N3O4 — CID 42730061

IUPAC1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCCOc1nc(-c2ccc3c(c2)OCO3)n(C(=O)CC(C)CC(C)(C)C)n1
InChIInChI=1S/C20H27N3O4/c1-6-25-19-21-18(14-7-8-15-16(10-14)27-12-26-15)23(22-19)17(24)9-13(2)11-20(3,4)5/h7-8,10,13H,6,9,11-12H2,1-5H3
InChIKeyVCANQJZRGAOHFF-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.18
Rot. Bonds6

About 1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one

1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 42730061) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one
PubChem CID42730061
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCCOc1nc(-c2ccc3c(c2)OCO3)n(C(=O)CC(C)CC(C)(C)C)n1
InChIInChI=1S/C20H27N3O4/c1-6-25-19-21-18(14-7-8-15-16(10-14)27-12-26-15)23(22-19)17(24)9-13(2)11-20(3,4)5/h7-8,10,13H,6,9,11-12H2,1-5H3
InChIKeyVCANQJZRGAOHFF-UHFFFAOYSA-N
XLogP4.18
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one 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

[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730068
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029342
1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729433
[5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
CID 42730123
[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730154
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 1029375
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide
CID 42724442
[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone
CID 42730107
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-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-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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one (CID 42730061) is 1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one is CCOc1nc(-c2ccc3c(c2)OCO3)n(C(=O)CC(C)CC(C)(C)C)n1.
What is the InChIKey of 1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is VCANQJZRGAOHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-6-25-19-21-18(14-7-8-15-16(10-14)27-12-26-15)23(22-19)17(24)9-13(2)11-20(3,4)5/h7-8,10,13H,6,9,11-12H2,1-5H3.
What are the key properties of 1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one?
1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 373.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 42730061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).