1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid

C13H19N5O2 — CID 103116334

IUPAC1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
SMILESCCC(CC)Cn1nnc(C(=O)O)c1-c1nccn1C
InChIInChI=1S/C13H19N5O2/c1-4-9(5-2)8-18-11(10(13(19)20)15-16-18)12-14-6-7-17(12)3/h6-7,9H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyWNERTYISAIXCHY-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.81
Rot. Bonds6

About 1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid

1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid (PubChem CID 103116334) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
PubChem CID103116334
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
SMILESCCC(CC)Cn1nnc(C(=O)O)c1-c1nccn1C
InChIInChI=1S/C13H19N5O2/c1-4-9(5-2)8-18-11(10(13(19)20)15-16-18)12-14-6-7-17(12)3/h6-7,9H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyWNERTYISAIXCHY-UHFFFAOYSA-N
XLogP1.81
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 103116179
1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116060
1-(3-methoxy-3-methylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116570
1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116057
5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid
CID 103116382
5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
CID 103116432
5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid
CID 102642998
ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116657
ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116714
1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116546
ethyl 1-(3-fluoropropyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116643
ethyl 1-tert-butyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103482182

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid (CID 103116334) is 1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid is CCC(CC)Cn1nnc(C(=O)O)c1-c1nccn1C.
What is the InChIKey of 1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
The InChIKey is WNERTYISAIXCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-4-9(5-2)8-18-11(10(13(19)20)15-16-18)12-14-6-7-17(12)3/h6-7,9H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of 1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid has a molecular weight of 277.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103116334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).