1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid

C10H13N5O2 — CID 61347325

IUPAC1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCCc1nccn1CCn1cc(C(=O)O)nn1
InChIInChI=1S/C10H13N5O2/c1-2-9-11-3-4-14(9)5-6-15-7-8(10(16)17)12-13-15/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyMRMQQEJKZJZERE-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.44
Rot. Bonds5

About 1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid

1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 61347325) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID61347325
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCCc1nccn1CCn1cc(C(=O)O)nn1
InChIInChI=1S/C10H13N5O2/c1-2-9-11-3-4-14(9)5-6-15-7-8(10(16)17)12-13-15/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyMRMQQEJKZJZERE-UHFFFAOYSA-N
XLogP0.44
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid
CID 114531252
3-(2-ethylimidazol-1-yl)propanoic acid
CID 579344
1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone
CID 116583156
2-ethyl-1-[6-(2-ethylimidazol-1-yl)hexyl]imidazole
CID 132598751
2,2,2-trifluoro-1-[1-[2-(2-methylimidazol-1-yl)ethyl]triazol-4-yl]ethanone
CID 55092005
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103
1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
CID 63798940
4-(2-ethylimidazol-1-yl)-2,2-dimethylbutanoic acid
CID 65248356
1-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 107463799
(2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid
CID 126445443
1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid
CID 64779731

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid (CID 61347325) is 1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid is CCc1nccn1CCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is MRMQQEJKZJZERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-2-9-11-3-4-14(9)5-6-15-7-8(10(16)17)12-13-15/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 235.25 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 61347325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).