1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone

C21H21N3O5 — CID 42729433

IUPAC1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(-c2nc(OCC(C)C)nn2C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21N3O5/c1-13(2)11-27-21-22-19(14-4-7-16(26-3)8-5-14)24(23-21)20(25)15-6-9-17-18(10-15)29-12-28-17/h4-10,13H,11-12H2,1-3H3
InChIKeyRHNUBJPFMXJPJD-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.41
Rot. Bonds6

About 1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone

1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone (PubChem CID 42729433) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
PubChem CID42729433
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(-c2nc(OCC(C)C)nn2C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21N3O5/c1-13(2)11-27-21-22-19(14-4-7-16(26-3)8-5-14)24(23-21)20(25)15-6-9-17-18(10-15)29-12-28-17/h4-10,13H,11-12H2,1-3H3
InChIKeyRHNUBJPFMXJPJD-UHFFFAOYSA-N
XLogP3.41
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730068
[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730154
[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(2-chloro-4-nitrophenyl)methanone
CID 42730107
1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42731173
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]-4-(trifluoromethyl)benzamide
CID 1029434
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloropropanamide
CID 42778478
[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 42729086
1-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-3,5,5-trimethylhexan-1-one
CID 42730061
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-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1030294
[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4288152

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone (CID 42729433) is 1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone is COc1ccc(-c2nc(OCC(C)C)nn2C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The InChIKey is RHNUBJPFMXJPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(2)11-27-21-22-19(14-4-7-16(26-3)8-5-14)24(23-21)20(25)15-6-9-17-18(10-15)29-12-28-17/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone has a molecular weight of 395.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 42729433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).