5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole

C11H16F3N3 — CID 10243685

IUPAC5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole
SMILESC=C(C)n1nc(C(F)(F)F)nc1CCCCC
InChIInChI=1S/C11H16F3N3/c1-4-5-6-7-9-15-10(11(12,13)14)16-17(9)8(2)3/h2,4-7H2,1,3H3
InChIKeyOTJXDQLYGPETFC-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.52
Rot. Bonds5

About 5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole

5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 10243685) has the molecular formula C11H16F3N3 and a molecular weight of 247.26 g/mol. Its IUPAC name is 5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID10243685
Molecular FormulaC11H16F3N3
Molecular Weight247.26 g/mol
Exact Mass247.13
IUPAC Name5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole
SMILESC=C(C)n1nc(C(F)(F)F)nc1CCCCC
InChIInChI=1S/C11H16F3N3/c1-4-5-6-7-9-15-10(11(12,13)14)16-17(9)8(2)3/h2,4-7H2,1,3H3
InChIKeyOTJXDQLYGPETFC-UHFFFAOYSA-N
XLogP3.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.52
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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Related Compounds

1-(2-Chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole
CID 10401599
3-Ethyl-4-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 163390299

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole (CID 10243685) is 5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole is C=C(C)n1nc(C(F)(F)F)nc1CCCCC.
What is the InChIKey of 5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is OTJXDQLYGPETFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3/c1-4-5-6-7-9-15-10(11(12,13)14)16-17(9)8(2)3/h2,4-7H2,1,3H3.
What are the key properties of 5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole?
5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 247.26 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 10243685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).