20-(1-methyltriazol-4-yl)icosanoic acid

C23H43N3O2 — CID 69479348

IUPAC20-(1-methyltriazol-4-yl)icosanoic acid
SMILESCn1cc(CCCCCCCCCCCCCCCCCCCC(=O)O)nn1
InChIInChI=1S/C23H43N3O2/c1-26-21-22(24-25-26)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-23(27)28/h21H,2-20H2,1H3,(H,27,28)
InChIKeyAUDVDBZJGXALFI-UHFFFAOYSA-N
MW393.62 g/mol
LogP6.46
Rot. Bonds20

About 20-(1-methyltriazol-4-yl)icosanoic acid

20-(1-methyltriazol-4-yl)icosanoic acid (PubChem CID 69479348) has the molecular formula C23H43N3O2 and a molecular weight of 393.62 g/mol. Its IUPAC name is 20-(1-methyltriazol-4-yl)icosanoic acid.

Molecular Properties

Compound Name20-(1-methyltriazol-4-yl)icosanoic acid
PubChem CID69479348
Molecular FormulaC23H43N3O2
Molecular Weight393.62 g/mol
Exact Mass393.34
IUPAC Name20-(1-methyltriazol-4-yl)icosanoic acid
SMILESCn1cc(CCCCCCCCCCCCCCCCCCCC(=O)O)nn1
InChIInChI=1S/C23H43N3O2/c1-26-21-22(24-25-26)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-23(27)28/h21H,2-20H2,1H3,(H,27,28)
InChIKeyAUDVDBZJGXALFI-UHFFFAOYSA-N
XLogP6.46
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 20-(1-methyltriazol-4-yl)icosanoic 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 20-(1-methyltriazol-4-yl)icosanoic acid?
The IUPAC name of 20-(1-methyltriazol-4-yl)icosanoic acid (CID 69479348) is 20-(1-methyltriazol-4-yl)icosanoic acid.
What is the SMILES notation for 20-(1-methyltriazol-4-yl)icosanoic acid?
The canonical SMILES for 20-(1-methyltriazol-4-yl)icosanoic acid is Cn1cc(CCCCCCCCCCCCCCCCCCCC(=O)O)nn1.
What is the InChIKey of 20-(1-methyltriazol-4-yl)icosanoic acid?
The InChIKey is AUDVDBZJGXALFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O2/c1-26-21-22(24-25-26)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-23(27)28/h21H,2-20H2,1H3,(H,27,28).
What are the key properties of 20-(1-methyltriazol-4-yl)icosanoic acid?
20-(1-methyltriazol-4-yl)icosanoic acid has a molecular weight of 393.62 g/mol, XLogP of 6.46, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(1-methyltriazol-4-yl)icosanoic acid is sourced from PubChem (CID 69479348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).