N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide

C13H14N4O3 — CID 47335003

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1cn[nH]n1
InChIInChI=1S/C13H14N4O3/c1-2-17(13(18)10-6-14-16-15-10)7-9-3-4-11-12(5-9)20-8-19-11/h3-6H,2,7-8H2,1H3,(H,14,15,16)
InChIKeyOTHUKOWIXBOGPR-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.20
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide (PubChem CID 47335003) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide
PubChem CID47335003
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1cn[nH]n1
InChIInChI=1S/C13H14N4O3/c1-2-17(13(18)10-6-14-16-15-10)7-9-3-4-11-12(5-9)20-8-19-11/h3-6H,2,7-8H2,1H3,(H,14,15,16)
InChIKeyOTHUKOWIXBOGPR-UHFFFAOYSA-N
XLogP1.20
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide
CID 112733333
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide
CID 51190042
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-oxo-1H-pyridine-3-carboxamide
CID 47013458
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119690220
N-(1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
CID 46990396
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4,5-dimethylthiophene-2-carboxamide
CID 86978498
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199745
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide
CID 62854334
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide (CID 47335003) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cn[nH]n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide?
The InChIKey is OTHUKOWIXBOGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-17(13(18)10-6-14-16-15-10)7-9-3-4-11-12(5-9)20-8-19-11/h3-6H,2,7-8H2,1H3,(H,14,15,16).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide is sourced from PubChem (CID 47335003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).