5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid

C12H17N5O4 — CID 102643203

IUPAC5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1Cc1noc(CC(C)C)n1
InChIInChI=1S/C12H17N5O4/c1-7(2)4-10-13-9(15-21-10)5-17-8(6-20-3)11(12(18)19)14-16-17/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyAIWQGPDLNPYQPF-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.75
Rot. Bonds7

About 5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid

5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 102643203) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID102643203
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1Cc1noc(CC(C)C)n1
InChIInChI=1S/C12H17N5O4/c1-7(2)4-10-13-9(15-21-10)5-17-8(6-20-3)11(12(18)19)14-16-17/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyAIWQGPDLNPYQPF-UHFFFAOYSA-N
XLogP0.75
TPSA116.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid (CID 102643203) is 5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1Cc1noc(CC(C)C)n1.
What is the InChIKey of 5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is AIWQGPDLNPYQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-7(2)4-10-13-9(15-21-10)5-17-8(6-20-3)11(12(18)19)14-16-17/h7H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid?
5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102643203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).