2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid

C12H11N5O2 — CID 167778646

IUPAC2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Cn2cnc3ccccc32)nn1
InChIInChI=1S/C12H11N5O2/c18-12(19)7-17-6-9(14-15-17)5-16-8-13-10-3-1-2-4-11(10)16/h1-4,6,8H,5,7H2,(H,18,19)
InChIKeyQJIQGHSBZRYBJV-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.76
Rot. Bonds4

About 2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid

2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid (PubChem CID 167778646) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid
PubChem CID167778646
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Cn2cnc3ccccc32)nn1
InChIInChI=1S/C12H11N5O2/c18-12(19)7-17-6-9(14-15-17)5-16-8-13-10-3-1-2-4-11(10)16/h1-4,6,8H,5,7H2,(H,18,19)
InChIKeyQJIQGHSBZRYBJV-UHFFFAOYSA-N
XLogP0.76
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid (CID 167778646) is 2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(Cn2cnc3ccccc32)nn1.
What is the InChIKey of 2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid?
The InChIKey is QJIQGHSBZRYBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c18-12(19)7-17-6-9(14-15-17)5-16-8-13-10-3-1-2-4-11(10)16/h1-4,6,8H,5,7H2,(H,18,19).
What are the key properties of 2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid?
2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid has a molecular weight of 257.25 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 167778646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).