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

C25H22N4O6 — CID 42778436

IUPACN-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(-n3nc(OC)nc3-c3ccc4c(c3)OCO4)cc2)c1
InChIInChI=1S/C25H22N4O6/c1-31-19-10-16(11-20(13-19)32-2)24(30)26-17-5-7-18(8-6-17)29-23(27-25(28-29)33-3)15-4-9-21-22(12-15)35-14-34-21/h4-13H,14H2,1-3H3,(H,26,30)
InChIKeyJFFAIYKKIMZYLE-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.94
Rot. Bonds7

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

N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide (PubChem CID 42778436) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide
PubChem CID42778436
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC NameN-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(-n3nc(OC)nc3-c3ccc4c(c3)OCO4)cc2)c1
InChIInChI=1S/C25H22N4O6/c1-31-19-10-16(11-20(13-19)32-2)24(30)26-17-5-7-18(8-6-17)29-23(27-25(28-29)33-3)15-4-9-21-22(12-15)35-14-34-21/h4-13H,14H2,1-3H3,(H,26,30)
InChIKeyJFFAIYKKIMZYLE-UHFFFAOYSA-N
XLogP3.94
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 24717981
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide
CID 1029219
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1029224
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-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
CID 42809860
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-methylpropanamide
CID 1029397
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029342
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-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide
CID 42665253
5-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 110336889

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide (CID 42778436) is N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2ccc(-n3nc(OC)nc3-c3ccc4c(c3)OCO4)cc2)c1.
What is the InChIKey of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide?
The InChIKey is JFFAIYKKIMZYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6/c1-31-19-10-16(11-20(13-19)32-2)24(30)26-17-5-7-18(8-6-17)29-23(27-25(28-29)33-3)15-4-9-21-22(12-15)35-14-34-21/h4-13H,14H2,1-3H3,(H,26,30).
What are the key properties of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide?
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide has a molecular weight of 474.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 42778436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).