16-(1-methyltriazol-4-yl)hexadecanoic acid

C19H35N3O2 — CID 69478600

IUPAC16-(1-methyltriazol-4-yl)hexadecanoic acid
SMILESCn1cc(CCCCCCCCCCCCCCCC(=O)O)nn1
InChIInChI=1S/C19H35N3O2/c1-22-17-18(20-21-22)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19(23)24/h17H,2-16H2,1H3,(H,23,24)
InChIKeyZXXWVRZFGDCAMK-UHFFFAOYSA-N
MW337.51 g/mol
LogP4.90
Rot. Bonds16

About 16-(1-methyltriazol-4-yl)hexadecanoic acid

16-(1-methyltriazol-4-yl)hexadecanoic acid (PubChem CID 69478600) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 16-(1-methyltriazol-4-yl)hexadecanoic acid.

Molecular Properties

Compound Name16-(1-methyltriazol-4-yl)hexadecanoic acid
PubChem CID69478600
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Name16-(1-methyltriazol-4-yl)hexadecanoic acid
SMILESCn1cc(CCCCCCCCCCCCCCCC(=O)O)nn1
InChIInChI=1S/C19H35N3O2/c1-22-17-18(20-21-22)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19(23)24/h17H,2-16H2,1H3,(H,23,24)
InChIKeyZXXWVRZFGDCAMK-UHFFFAOYSA-N
XLogP4.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-(1-methyltriazol-4-yl)hexadecanoic 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 16-(1-methyltriazol-4-yl)hexadecanoic acid?
The IUPAC name of 16-(1-methyltriazol-4-yl)hexadecanoic acid (CID 69478600) is 16-(1-methyltriazol-4-yl)hexadecanoic acid.
What is the SMILES notation for 16-(1-methyltriazol-4-yl)hexadecanoic acid?
The canonical SMILES for 16-(1-methyltriazol-4-yl)hexadecanoic acid is Cn1cc(CCCCCCCCCCCCCCCC(=O)O)nn1.
What is the InChIKey of 16-(1-methyltriazol-4-yl)hexadecanoic acid?
The InChIKey is ZXXWVRZFGDCAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O2/c1-22-17-18(20-21-22)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19(23)24/h17H,2-16H2,1H3,(H,23,24).
What are the key properties of 16-(1-methyltriazol-4-yl)hexadecanoic acid?
16-(1-methyltriazol-4-yl)hexadecanoic acid has a molecular weight of 337.51 g/mol, XLogP of 4.90, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1-methyltriazol-4-yl)hexadecanoic acid is sourced from PubChem (CID 69478600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).