4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole

C17H32FN3O — CID 146378526

IUPAC4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole
SMILESCCCCCCCC(C)(CCCCC)n1nc(F)c(OC)n1
InChIInChI=1S/C17H32FN3O/c1-5-7-9-10-12-14-17(3,13-11-8-6-2)21-19-15(18)16(20-21)22-4/h5-14H2,1-4H3
InChIKeyVTNYRLORPPXFEV-UHFFFAOYSA-N
MW313.46 g/mol
LogP5.08
Rot. Bonds12

About 4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole

4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole (PubChem CID 146378526) has the molecular formula C17H32FN3O and a molecular weight of 313.46 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole.

Molecular Properties

Compound Name4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole
PubChem CID146378526
Molecular FormulaC17H32FN3O
Molecular Weight313.46 g/mol
Exact Mass313.25
IUPAC Name4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole
SMILESCCCCCCCC(C)(CCCCC)n1nc(F)c(OC)n1
InChIInChI=1S/C17H32FN3O/c1-5-7-9-10-12-14-17(3,13-11-8-6-2)21-19-15(18)16(20-21)22-4/h5-14H2,1-4H3
InChIKeyVTNYRLORPPXFEV-UHFFFAOYSA-N
XLogP5.08
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole 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-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 167267822
5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377827
4-iodo-5-methoxy-1-(6-methyltridecan-6-yl)imidazole
CID 146378503
5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146379474
3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146378909
4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379003
5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377981
4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378987
3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378756
5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146378964
4-fluoro-1-(7-methyltetradecan-7-yl)-3-(trifluoromethyl)pyrazole
CID 146377464
2-fluoro-1-(5-methyldodecan-5-yl)imidazole
CID 146378366

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole?
The IUPAC name of 4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole (CID 146378526) is 4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole.
What is the SMILES notation for 4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole?
The canonical SMILES for 4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole is CCCCCCCC(C)(CCCCC)n1nc(F)c(OC)n1.
What is the InChIKey of 4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole?
The InChIKey is VTNYRLORPPXFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32FN3O/c1-5-7-9-10-12-14-17(3,13-11-8-6-2)21-19-15(18)16(20-21)22-4/h5-14H2,1-4H3.
What are the key properties of 4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole?
4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole has a molecular weight of 313.46 g/mol, XLogP of 5.08, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole is sourced from PubChem (CID 146378526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).