2-(1-benzyltriazol-4-yl)acetic acid

C11H11N3O2 — CID 24752099

IUPAC2-(1-benzyltriazol-4-yl)acetic acid
SMILESO=C(O)Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C11H11N3O2/c15-11(16)6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)
InChIKeyQVAZRSGRAKKDQJ-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.95
Rot. Bonds4

About 2-(1-benzyltriazol-4-yl)acetic acid

2-(1-benzyltriazol-4-yl)acetic acid (PubChem CID 24752099) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-(1-benzyltriazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzyltriazol-4-yl)acetic acid
PubChem CID24752099
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-(1-benzyltriazol-4-yl)acetic acid
SMILESO=C(O)Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C11H11N3O2/c15-11(16)6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)
InChIKeyQVAZRSGRAKKDQJ-UHFFFAOYSA-N
XLogP0.95
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltriazol-4-yl)acetic acid?
The IUPAC name of 2-(1-benzyltriazol-4-yl)acetic acid (CID 24752099) is 2-(1-benzyltriazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1-benzyltriazol-4-yl)acetic acid?
The canonical SMILES for 2-(1-benzyltriazol-4-yl)acetic acid is O=C(O)Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 2-(1-benzyltriazol-4-yl)acetic acid?
The InChIKey is QVAZRSGRAKKDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c15-11(16)6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16).
What are the key properties of 2-(1-benzyltriazol-4-yl)acetic acid?
2-(1-benzyltriazol-4-yl)acetic acid has a molecular weight of 217.23 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltriazol-4-yl)acetic acid is sourced from PubChem (CID 24752099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).