1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid

C8H9N5O2 — CID 162396643

IUPAC1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid
SMILESO=C(O)c1nccn1CCn1ccnn1
InChIInChI=1S/C8H9N5O2/c14-8(15)7-9-1-3-12(7)5-6-13-4-2-10-11-13/h1-4H,5-6H2,(H,14,15)
InChIKeyBICABFBIPKZSEC-UHFFFAOYSA-N
MW207.19 g/mol
LogP-0.13
Rot. Bonds4

About 1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid

1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid (PubChem CID 162396643) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is 1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid
PubChem CID162396643
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid
SMILESO=C(O)c1nccn1CCn1ccnn1
InChIInChI=1S/C8H9N5O2/c14-8(15)7-9-1-3-12(7)5-6-13-4-2-10-11-13/h1-4H,5-6H2,(H,14,15)
InChIKeyBICABFBIPKZSEC-UHFFFAOYSA-N
XLogP-0.13
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid?
The IUPAC name of 1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid (CID 162396643) is 1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid?
The canonical SMILES for 1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid is O=C(O)c1nccn1CCn1ccnn1.
What is the InChIKey of 1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid?
The InChIKey is BICABFBIPKZSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2/c14-8(15)7-9-1-3-12(7)5-6-13-4-2-10-11-13/h1-4H,5-6H2,(H,14,15).
What are the key properties of 1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid?
1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid has a molecular weight of 207.19 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(triazol-1-yl)ethyl]imidazole-2-carboxylic acid is sourced from PubChem (CID 162396643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).