2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid

C9H8N4O2 — CID 6852086

IUPAC2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid
SMILESO=C(O)Cc1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C9H8N4O2/c14-8(15)5-7-11-9(13-12-7)6-1-3-10-4-2-6/h1-4H,5H2,(H,14,15)(H,11,12,13)
InChIKeyVUMDGYBTAWXDAB-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.49
Rot. Bonds3

About 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid

2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid (PubChem CID 6852086) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid
PubChem CID6852086
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid
SMILESO=C(O)Cc1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C9H8N4O2/c14-8(15)5-7-11-9(13-12-7)6-1-3-10-4-2-6/h1-4H,5H2,(H,14,15)(H,11,12,13)
InChIKeyVUMDGYBTAWXDAB-UHFFFAOYSA-N
XLogP0.49
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-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-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid?
The IUPAC name of 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid (CID 6852086) is 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid.
What is the SMILES notation for 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid?
The canonical SMILES for 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid is O=C(O)Cc1nc(-c2ccncc2)n[nH]1.
What is the InChIKey of 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid?
The InChIKey is VUMDGYBTAWXDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c14-8(15)5-7-11-9(13-12-7)6-1-3-10-4-2-6/h1-4H,5H2,(H,14,15)(H,11,12,13).
What are the key properties of 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid?
2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid has a molecular weight of 204.19 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetic acid is sourced from PubChem (CID 6852086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).