1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid

C9H11N5O2 — CID 66155319

IUPAC1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCCn1cncc1Cn1cc(C(=O)O)nn1
InChIInChI=1S/C9H11N5O2/c1-2-13-6-10-3-7(13)4-14-5-8(9(15)16)11-12-14/h3,5-6H,2,4H2,1H3,(H,15,16)
InChIKeyRAEZNECUHMYBMU-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.24
Rot. Bonds4

About 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid

1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 66155319) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID66155319
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCCn1cncc1Cn1cc(C(=O)O)nn1
InChIInChI=1S/C9H11N5O2/c1-2-13-6-10-3-7(13)4-14-5-8(9(15)16)11-12-14/h3,5-6H,2,4H2,1H3,(H,15,16)
InChIKeyRAEZNECUHMYBMU-UHFFFAOYSA-N
XLogP0.24
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103107801
2-amino-3-[1-[(3-ethylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 116735130
1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
CID 66308003
1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 66153570
1-[(3-ethylimidazol-4-yl)methyl]azepane-2-carboxylic acid
CID 66132706
1-[2-[(1-ethylpyrazol-4-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66287862
1-(2-methylbutyl)triazole-4-carboxylic acid
CID 62103315
1-[1-[(3-ethylimidazol-4-yl)methyl]piperidin-4-yl]ethanone
CID 66154910
1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid
CID 131123688
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62061064
3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107461013
1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid
CID 62059937

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid (CID 66155319) is 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid is CCn1cncc1Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is RAEZNECUHMYBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-2-13-6-10-3-7(13)4-14-5-8(9(15)16)11-12-14/h3,5-6H,2,4H2,1H3,(H,15,16).
What are the key properties of 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid?
1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 221.22 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66155319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).