1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid

C14H13N5O2 — CID 167744316

IUPAC1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid
SMILESCn1ncc(-c2ccc(N3CC(C(=O)O)C3)c(C#N)c2)n1
InChIInChI=1S/C14H13N5O2/c1-18-16-6-12(17-18)9-2-3-13(10(4-9)5-15)19-7-11(8-19)14(20)21/h2-4,6,11H,7-8H2,1H3,(H,20,21)
InChIKeyJQGPMVWHXYLZBQ-UHFFFAOYSA-N
MW283.29 g/mol
LogP0.87
Rot. Bonds3

About 1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid

1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid (PubChem CID 167744316) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid
PubChem CID167744316
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid
SMILESCn1ncc(-c2ccc(N3CC(C(=O)O)C3)c(C#N)c2)n1
InChIInChI=1S/C14H13N5O2/c1-18-16-6-12(17-18)9-2-3-13(10(4-9)5-15)19-7-11(8-19)14(20)21/h2-4,6,11H,7-8H2,1H3,(H,20,21)
InChIKeyJQGPMVWHXYLZBQ-UHFFFAOYSA-N
XLogP0.87
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic 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 1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid (CID 167744316) is 1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid is Cn1ncc(-c2ccc(N3CC(C(=O)O)C3)c(C#N)c2)n1.
What is the InChIKey of 1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid?
The InChIKey is JQGPMVWHXYLZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-18-16-6-12(17-18)9-2-3-13(10(4-9)5-15)19-7-11(8-19)14(20)21/h2-4,6,11H,7-8H2,1H3,(H,20,21).
What are the key properties of 1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid?
1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 167744316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).