5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid

C11H12N8O2 — CID 107052673

IUPAC5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCn1cc(Cn2nnc(C(=O)O)c2-c2cncn2C)nn1
InChIInChI=1S/C11H12N8O2/c1-17-6-12-3-8(17)10-9(11(20)21)14-16-19(10)5-7-4-18(2)15-13-7/h3-4,6H,5H2,1-2H3,(H,20,21)
InChIKeyKNAKRVRXMMZVSB-UHFFFAOYSA-N
MW288.27 g/mol
LogP-0.45
Rot. Bonds4

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

5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 107052673) has the molecular formula C11H12N8O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID107052673
Molecular FormulaC11H12N8O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCn1cc(Cn2nnc(C(=O)O)c2-c2cncn2C)nn1
InChIInChI=1S/C11H12N8O2/c1-17-6-12-3-8(17)10-9(11(20)21)14-16-19(10)5-7-4-18(2)15-13-7/h3-4,6H,5H2,1-2H3,(H,20,21)
InChIKeyKNAKRVRXMMZVSB-UHFFFAOYSA-N
XLogP-0.45
TPSA116.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-(3-methylimidazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 103115581
5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid
CID 103115508
5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 103115594
1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115602
1-(3-hydroxy-3-methylbutyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115550
5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
CID 103115530
1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115502
5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052610
1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115560
5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052608
1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642498
ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
CID 103115844

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid (CID 107052673) is 5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid is Cn1cc(Cn2nnc(C(=O)O)c2-c2cncn2C)nn1.
What is the InChIKey of 5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is KNAKRVRXMMZVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N8O2/c1-17-6-12-3-8(17)10-9(11(20)21)14-16-19(10)5-7-4-18(2)15-13-7/h3-4,6H,5H2,1-2H3,(H,20,21).
What are the key properties of 5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid?
5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 288.27 g/mol, XLogP of -0.45, 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-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 107052673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).