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

C10H12N4O4 — CID 102643397

IUPAC5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1Cc1ncoc1C
InChIInChI=1S/C10H12N4O4/c1-6-7(11-5-18-6)3-14-8(4-17-2)9(10(15)16)12-13-14/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyBYYGIAVYPOEDSG-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.47
Rot. Bonds5

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

5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 102643397) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID102643397
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1Cc1ncoc1C
InChIInChI=1S/C10H12N4O4/c1-6-7(11-5-18-6)3-14-8(4-17-2)9(10(15)16)12-13-14/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyBYYGIAVYPOEDSG-UHFFFAOYSA-N
XLogP0.47
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid (CID 102643397) is 5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1Cc1ncoc1C.
What is the InChIKey of 5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is BYYGIAVYPOEDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-6-7(11-5-18-6)3-14-8(4-17-2)9(10(15)16)12-13-14/h5H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid?
5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 252.23 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102643397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).