2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid

C11H8N4O3 — CID 57457123

IUPAC2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid
SMILESN#Cc1n[nH]nc1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C11H8N4O3/c12-5-9-11(14-15-13-9)7-1-3-8(4-2-7)18-6-10(16)17/h1-4H,6H2,(H,16,17)(H,13,14,15)
InChIKeyBXEZQGBBNXYVLZ-UHFFFAOYSA-N
MW244.21 g/mol
LogP0.81
Rot. Bonds4

About 2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid

2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid (PubChem CID 57457123) has the molecular formula C11H8N4O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is 2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid
PubChem CID57457123
Molecular FormulaC11H8N4O3
Molecular Weight244.21 g/mol
Exact Mass244.06
IUPAC Name2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid
SMILESN#Cc1n[nH]nc1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C11H8N4O3/c12-5-9-11(14-15-13-9)7-1-3-8(4-2-7)18-6-10(16)17/h1-4H,6H2,(H,16,17)(H,13,14,15)
InChIKeyBXEZQGBBNXYVLZ-UHFFFAOYSA-N
XLogP0.81
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(5-cyano-2H-triazol-4-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

Related Compounds

4-(3-phenoxylphenyl)-5-cyano-2H-1,2,3-triazole
CID 16216595
5-(4-Methoxyphenyl)-2H-1,2,3-triazole-4-carbonitrile
CID 5076757
4-(3,4-dimethoxyphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437846
4-(4-fluoro-3-phenoxylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437849
5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile
CID 122478179
5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122479634
5-[3-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479636
[4-(5-cyano-2H-triazol-4-yl)phenyl] 3,3-dimethylbutanoate
CID 6409695
5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile
CID 57457117
4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoic acid
CID 57457122
ethyl 4-[4-(5-cyano-2H-triazol-4-yl)phenoxy]butanoate
CID 57457124
5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid
CID 57457125

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid (CID 57457123) is 2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid is N#Cc1n[nH]nc1-c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid?
The InChIKey is BXEZQGBBNXYVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3/c12-5-9-11(14-15-13-9)7-1-3-8(4-2-7)18-6-10(16)17/h1-4H,6H2,(H,16,17)(H,13,14,15).
What are the key properties of 2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid?
2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid has a molecular weight of 244.21 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyano-2H-triazol-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 57457123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).