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

C15H28FN3 — CID 146376894

IUPAC3-fluoro-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole
SMILESCCCCCCC(C)(CCCCC)c1nc(F)n[nH]1
InChIInChI=1S/C15H28FN3/c1-4-6-8-10-12-15(3,11-9-7-5-2)13-17-14(16)19-18-13/h4-12H2,1-3H3,(H,17,18,19)
InChIKeyVZQBBPPDLBHYGX-UHFFFAOYSA-N
MW269.41 g/mol
LogP4.75
Rot. Bonds10

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

3-fluoro-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole (PubChem CID 146376894) has the molecular formula C15H28FN3 and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-fluoro-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-fluoro-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole
PubChem CID146376894
Molecular FormulaC15H28FN3
Molecular Weight269.41 g/mol
Exact Mass269.23
IUPAC Name3-fluoro-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole
SMILESCCCCCCC(C)(CCCCC)c1nc(F)n[nH]1
InChIInChI=1S/C15H28FN3/c1-4-6-8-10-12-15(3,11-9-7-5-2)13-17-14(16)19-18-13/h4-12H2,1-3H3,(H,17,18,19)
InChIKeyVZQBBPPDLBHYGX-UHFFFAOYSA-N
XLogP4.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-fluoro-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole (CID 146376894) is 3-fluoro-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-fluoro-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-fluoro-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole is CCCCCCC(C)(CCCCC)c1nc(F)n[nH]1.
What is the InChIKey of 3-fluoro-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole?
The InChIKey is VZQBBPPDLBHYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28FN3/c1-4-6-8-10-12-15(3,11-9-7-5-2)13-17-14(16)19-18-13/h4-12H2,1-3H3,(H,17,18,19).
What are the key properties of 3-fluoro-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole?
3-fluoro-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole has a molecular weight of 269.41 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(6-methyldodecan-6-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 146376894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).