2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid

C17H13N5O3 — CID 44570062

IUPAC2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid
SMILESCc1cc(-c2nc(-c3ccc(OCC(=O)O)c(C#N)c3)n[nH]2)ccn1
InChIInChI=1S/C17H13N5O3/c1-10-6-12(4-5-19-10)17-20-16(21-22-17)11-2-3-14(13(7-11)8-18)25-9-15(23)24/h2-7H,9H2,1H3,(H,23,24)(H,20,21,22)
InChIKeySSTLHFKNYPCBEW-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.18
Rot. Bonds5

About 2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid

2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid (PubChem CID 44570062) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid
PubChem CID44570062
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid
SMILESCc1cc(-c2nc(-c3ccc(OCC(=O)O)c(C#N)c3)n[nH]2)ccn1
InChIInChI=1S/C17H13N5O3/c1-10-6-12(4-5-19-10)17-20-16(21-22-17)11-2-3-14(13(7-11)8-18)25-9-15(23)24/h2-7H,9H2,1H3,(H,23,24)(H,20,21,22)
InChIKeySSTLHFKNYPCBEW-UHFFFAOYSA-N
XLogP2.18
TPSA124.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]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-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid (CID 44570062) is 2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid is Cc1cc(-c2nc(-c3ccc(OCC(=O)O)c(C#N)c3)n[nH]2)ccn1.
What is the InChIKey of 2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid?
The InChIKey is SSTLHFKNYPCBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-10-6-12(4-5-19-10)17-20-16(21-22-17)11-2-3-14(13(7-11)8-18)25-9-15(23)24/h2-7H,9H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid?
2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid has a molecular weight of 335.32 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 44570062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).