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

C11H11N7O3 — CID 103115561

IUPAC5-(3-methylimidazol-4-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCc1nonc1Cn1nnc(C(=O)O)c1-c1cncn1C
InChIInChI=1S/C11H11N7O3/c1-6-7(15-21-14-6)4-18-10(8-3-12-5-17(8)2)9(11(19)20)13-16-18/h3,5H,4H2,1-2H3,(H,19,20)
InChIKeyJMNVPYDTNUFRHF-UHFFFAOYSA-N
MW289.26 g/mol
LogP0.12
Rot. Bonds4

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

5-(3-methylimidazol-4-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid (PubChem CID 103115561) has the molecular formula C11H11N7O3 and a molecular weight of 289.26 g/mol. Its IUPAC name is 5-(3-methylimidazol-4-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylimidazol-4-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
PubChem CID103115561
Molecular FormulaC11H11N7O3
Molecular Weight289.26 g/mol
Exact Mass289.09
IUPAC Name5-(3-methylimidazol-4-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCc1nonc1Cn1nnc(C(=O)O)c1-c1cncn1C
InChIInChI=1S/C11H11N7O3/c1-6-7(15-21-14-6)4-18-10(8-3-12-5-17(8)2)9(11(19)20)13-16-18/h3,5H,4H2,1-2H3,(H,19,20)
InChIKeyJMNVPYDTNUFRHF-UHFFFAOYSA-N
XLogP0.12
TPSA124.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylimidazol-4-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(3-methylimidazol-4-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid (CID 103115561) is 5-(3-methylimidazol-4-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methylimidazol-4-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methylimidazol-4-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid is Cc1nonc1Cn1nnc(C(=O)O)c1-c1cncn1C.
What is the InChIKey of 5-(3-methylimidazol-4-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is JMNVPYDTNUFRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7O3/c1-6-7(15-21-14-6)4-18-10(8-3-12-5-17(8)2)9(11(19)20)13-16-18/h3,5H,4H2,1-2H3,(H,19,20).
What are the key properties of 5-(3-methylimidazol-4-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
5-(3-methylimidazol-4-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 289.26 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylimidazol-4-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103115561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).