5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

C16H17F3N4O — CID 122476882

IUPAC5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESCCCCCCOc1cc(-c2n[nH]nc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N4O/c1-2-3-4-5-6-24-13-8-11(7-12(9-13)16(17,18)19)15-14(10-20)21-23-22-15/h7-9H,2-6H2,1H3,(H,21,22,23)
InChIKeyQZDPEYNSGOTOEH-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.32
Rot. Bonds7

About 5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122476882) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122476882
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESCCCCCCOc1cc(-c2n[nH]nc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N4O/c1-2-3-4-5-6-24-13-8-11(7-12(9-13)16(17,18)19)15-14(10-20)21-23-22-15/h7-9H,2-6H2,1H3,(H,21,22,23)
InChIKeyQZDPEYNSGOTOEH-UHFFFAOYSA-N
XLogP4.32
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (CID 122476882) is 5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is CCCCCCOc1cc(-c2n[nH]nc2C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is QZDPEYNSGOTOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-2-3-4-5-6-24-13-8-11(7-12(9-13)16(17,18)19)15-14(10-20)21-23-22-15/h7-9H,2-6H2,1H3,(H,21,22,23).
What are the key properties of 5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 338.33 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hexoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122476882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).