4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole

C14H12N4O3 — CID 74249128

IUPAC4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole
SMILESCc1ocnc1-c1ncnn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N4O3/c1-9-13(16-7-19-9)14-15-6-17-18(14)5-10-2-3-11-12(4-10)21-8-20-11/h2-4,6-7H,5,8H2,1H3
InChIKeyIBQRPQDILDZGGD-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.02
Rot. Bonds3

About 4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole

4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole (PubChem CID 74249128) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole
PubChem CID74249128
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole
SMILESCc1ocnc1-c1ncnn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N4O3/c1-9-13(16-7-19-9)14-15-6-17-18(14)5-10-2-3-11-12(4-10)21-8-20-11/h2-4,6-7H,5,8H2,1H3
InChIKeyIBQRPQDILDZGGD-UHFFFAOYSA-N
XLogP2.02
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-N-methylmethanesulfonamide
CID 74236149
1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 74234017
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 121174182
1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole
CID 164518980
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 163310893
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine
CID 12804974
1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643208
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
CID 103575187
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 857816

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole (CID 74249128) is 4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole is Cc1ocnc1-c1ncnn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole?
The InChIKey is IBQRPQDILDZGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-9-13(16-7-19-9)14-15-6-17-18(14)5-10-2-3-11-12(4-10)21-8-20-11/h2-4,6-7H,5,8H2,1H3.
What are the key properties of 4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole?
4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole has a molecular weight of 284.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 74249128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).