3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole

C14H24F3N3 — CID 11822427

IUPAC3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C14H24F3N3/c1-2-3-4-5-6-7-8-9-10-11-12-18-13(20-19-12)14(15,16)17/h2-11H2,1H3,(H,18,19,20)
InChIKeyNZVFKEGDMOIFGI-UHFFFAOYSA-N
MW291.36 g/mol
LogP4.90
Rot. Bonds10

About 3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole

3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole (PubChem CID 11822427) has the molecular formula C14H24F3N3 and a molecular weight of 291.36 g/mol. Its IUPAC name is 3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole
PubChem CID11822427
Molecular FormulaC14H24F3N3
Molecular Weight291.36 g/mol
Exact Mass291.19
IUPAC Name3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C14H24F3N3/c1-2-3-4-5-6-7-8-9-10-11-12-18-13(20-19-12)14(15,16)17/h2-11H2,1H3,(H,18,19,20)
InChIKeyNZVFKEGDMOIFGI-UHFFFAOYSA-N
XLogP4.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 54.90
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-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole?
The IUPAC name of 3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole (CID 11822427) is 3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole is CCCCCCCCCCCc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole?
The InChIKey is NZVFKEGDMOIFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3/c1-2-3-4-5-6-7-8-9-10-11-12-18-13(20-19-12)14(15,16)17/h2-11H2,1H3,(H,18,19,20).
What are the key properties of 3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole?
3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole has a molecular weight of 291.36 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-5-undecyl-1H-1,2,4-triazole is sourced from PubChem (CID 11822427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).