3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole

C16H30FN3 — CID 146377793

IUPAC3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
SMILESCCCCCCC(C)(CCCCC)c1nnc(F)n1C
InChIInChI=1S/C16H30FN3/c1-5-7-9-11-13-16(3,12-10-8-6-2)14-18-19-15(17)20(14)4/h5-13H2,1-4H3
InChIKeyHSYYMGYYPISWPF-UHFFFAOYSA-N
MW283.43 g/mol
LogP4.76
Rot. Bonds10

About 3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole

3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole (PubChem CID 146377793) has the molecular formula C16H30FN3 and a molecular weight of 283.43 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
PubChem CID146377793
Molecular FormulaC16H30FN3
Molecular Weight283.43 g/mol
Exact Mass283.24
IUPAC Name3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
SMILESCCCCCCC(C)(CCCCC)c1nnc(F)n1C
InChIInChI=1S/C16H30FN3/c1-5-7-9-11-13-16(3,12-10-8-6-2)14-18-19-15(17)20(14)4/h5-13H2,1-4H3
InChIKeyHSYYMGYYPISWPF-UHFFFAOYSA-N
XLogP4.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole?
The IUPAC name of 3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole (CID 146377793) is 3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole.
What is the SMILES notation for 3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole?
The canonical SMILES for 3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole is CCCCCCC(C)(CCCCC)c1nnc(F)n1C.
What is the InChIKey of 3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole?
The InChIKey is HSYYMGYYPISWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30FN3/c1-5-7-9-11-13-16(3,12-10-8-6-2)14-18-19-15(17)20(14)4/h5-13H2,1-4H3.
What are the key properties of 3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole?
3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole has a molecular weight of 283.43 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole is sourced from PubChem (CID 146377793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).