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

C9H11N5O2 — CID 114531252

IUPAC1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid
SMILESCn1ccnc1CCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H11N5O2/c1-13-5-3-10-8(13)2-4-14-6-7(9(15)16)11-12-14/h3,5-6H,2,4H2,1H3,(H,15,16)
InChIKeyZYIPQOMPELGFMN-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.05
Rot. Bonds4

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

1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 114531252) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid
PubChem CID114531252
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid
SMILESCn1ccnc1CCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H11N5O2/c1-13-5-3-10-8(13)2-4-14-6-7(9(15)16)11-12-14/h3,5-6H,2,4H2,1H3,(H,15,16)
InChIKeyZYIPQOMPELGFMN-UHFFFAOYSA-N
XLogP-0.05
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 ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid
CID 61347325
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid
CID 62070666
4-(diethoxymethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]triazole
CID 114532784
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[1-(2-piperidin-1-ylethyl)triazol-4-yl]methanone
CID 26410975
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62061064
1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732
4-(1-methylimidazol-2-yl)butanoic acid;hydrobromide
CID 175058190
1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645533
azane;1-methyl-2-propylimidazole
CID 174525892
1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide
CID 63581139
4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114527091

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid (CID 114531252) is 1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid is Cn1ccnc1CCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is ZYIPQOMPELGFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-13-5-3-10-8(13)2-4-14-6-7(9(15)16)11-12-14/h3,5-6H,2,4H2,1H3,(H,15,16).
What are the key properties of 1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 221.22 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 114531252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).