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

C12H12N6O3 — CID 103115505

IUPAC5-(3-methylimidazol-4-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid
SMILESCc1cc(Cn2nnc(C(=O)O)c2-c2cncn2C)on1
InChIInChI=1S/C12H12N6O3/c1-7-3-8(21-15-7)5-18-11(9-4-13-6-17(9)2)10(12(19)20)14-16-18/h3-4,6H,5H2,1-2H3,(H,19,20)
InChIKeyZKQTUWZTWRUHNB-UHFFFAOYSA-N
MW288.27 g/mol
LogP0.72
Rot. Bonds4

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

5-(3-methylimidazol-4-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid (PubChem CID 103115505) has the molecular formula C12H12N6O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is 5-(3-methylimidazol-4-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylimidazol-4-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid
PubChem CID103115505
Molecular FormulaC12H12N6O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name5-(3-methylimidazol-4-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid
SMILESCc1cc(Cn2nnc(C(=O)O)c2-c2cncn2C)on1
InChIInChI=1S/C12H12N6O3/c1-7-3-8(21-15-7)5-18-11(9-4-13-6-17(9)2)10(12(19)20)14-16-18/h3-4,6H,5H2,1-2H3,(H,19,20)
InChIKeyZKQTUWZTWRUHNB-UHFFFAOYSA-N
XLogP0.72
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylimidazol-4-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(3-methylimidazol-4-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid (CID 103115505) is 5-(3-methylimidazol-4-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methylimidazol-4-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methylimidazol-4-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid is Cc1cc(Cn2nnc(C(=O)O)c2-c2cncn2C)on1.
What is the InChIKey of 5-(3-methylimidazol-4-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is ZKQTUWZTWRUHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3/c1-7-3-8(21-15-7)5-18-11(9-4-13-6-17(9)2)10(12(19)20)14-16-18/h3-4,6H,5H2,1-2H3,(H,19,20).
What are the key properties of 5-(3-methylimidazol-4-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid?
5-(3-methylimidazol-4-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 288.27 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylimidazol-4-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103115505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).