2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid

C10H9N3O2 — CID 71695549

IUPAC2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid
SMILESO=C(O)Cn1cnc(-c2ccccc2)n1
InChIInChI=1S/C10H9N3O2/c14-9(15)6-13-7-11-10(12-13)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)
InChIKeyWXHAAPOMKCDXFA-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.03
Rot. Bonds3

About 2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid

2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid (PubChem CID 71695549) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid
PubChem CID71695549
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid
SMILESO=C(O)Cn1cnc(-c2ccccc2)n1
InChIInChI=1S/C10H9N3O2/c14-9(15)6-13-7-11-10(12-13)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)
InChIKeyWXHAAPOMKCDXFA-UHFFFAOYSA-N
XLogP1.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid?
The IUPAC name of 2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid (CID 71695549) is 2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid is O=C(O)Cn1cnc(-c2ccccc2)n1.
What is the InChIKey of 2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid?
The InChIKey is WXHAAPOMKCDXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c14-9(15)6-13-7-11-10(12-13)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15).
What are the key properties of 2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid?
2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid has a molecular weight of 203.20 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-1,2,4-triazol-1-yl)acetic acid is sourced from PubChem (CID 71695549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).