N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide

C17H14N4O3 — CID 31699405

IUPACN-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H14N4O3/c22-17(18-13-6-7-15-16(8-13)24-11-23-15)14-10-21(20-19-14)9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,18,22)
InChIKeyCPIDORIZRMQTJM-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.31
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide (PubChem CID 31699405) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
PubChem CID31699405
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H14N4O3/c22-17(18-13-6-7-15-16(8-13)24-11-23-15)14-10-21(20-19-14)9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,18,22)
InChIKeyCPIDORIZRMQTJM-UHFFFAOYSA-N
XLogP2.31
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide
CID 86872730
1-benzyl-N-[4-bromo-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 24620815
N-(1,3-benzodioxol-5-yl)-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
CID 9036918
1-benzyl-N-[4-(sulfamoylmethyl)phenyl]triazole-4-carboxamide
CID 24684976
1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide
CID 31868782
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide
CID 53180147
1-benzyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 18152035
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide
CID 44902015
N-(1,3-benzodioxol-5-yl)-4-[(4-chloropyrazol-1-yl)methyl]benzamide
CID 35322937
1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide
CID 86956725
N-(1,3-benzodioxol-5-yl)-5-[benzyl(methyl)amino]pyridine-2-carboxamide
CID 109189319
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide (CID 31699405) is N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide?
The InChIKey is CPIDORIZRMQTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c22-17(18-13-6-7-15-16(8-13)24-11-23-15)14-10-21(20-19-14)9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,18,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide has a molecular weight of 322.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide is sourced from PubChem (CID 31699405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).