1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole

C18H32F3N3 — CID 166973739

IUPAC1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCCCCC(CCCCCCC)n1cnc(C(F)(F)F)n1
InChIInChI=1S/C18H32F3N3/c1-3-5-7-9-11-13-16(14-12-10-8-6-4-2)24-15-22-17(23-24)18(19,20)21/h15-16H,3-14H2,1-2H3
InChIKeyQVBYGWBOEWNQBV-UHFFFAOYSA-N
MW347.47 g/mol
LogP6.56
Rot. Bonds13

About 1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole

1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 166973739) has the molecular formula C18H32F3N3 and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID166973739
Molecular FormulaC18H32F3N3
Molecular Weight347.47 g/mol
Exact Mass347.25
IUPAC Name1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCCCCC(CCCCCCC)n1cnc(C(F)(F)F)n1
InChIInChI=1S/C18H32F3N3/c1-3-5-7-9-11-13-16(14-12-10-8-6-4-2)24-15-22-17(23-24)18(19,20)21/h15-16H,3-14H2,1-2H3
InChIKeyQVBYGWBOEWNQBV-UHFFFAOYSA-N
XLogP6.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.47
LogP ≤ 56.56
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 1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole (CID 166973739) is 1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole is CCCCCCCC(CCCCCCC)n1cnc(C(F)(F)F)n1.
What is the InChIKey of 1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is QVBYGWBOEWNQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N3/c1-3-5-7-9-11-13-16(14-12-10-8-6-4-2)24-15-22-17(23-24)18(19,20)21/h15-16H,3-14H2,1-2H3.
What are the key properties of 1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole?
1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 347.47 g/mol, XLogP of 6.56, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentadecan-8-yl-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 166973739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).