5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile

C13H11F3N4O — CID 122479634

IUPAC5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCCCC(F)(F)F)c1
InChIInChI=1S/C13H11F3N4O/c14-13(15,16)5-2-6-21-10-4-1-3-9(7-10)12-11(8-17)18-20-19-12/h1,3-4,7H,2,5-6H2,(H,18,19,20)
InChIKeyHNLSCVXHHIWQPX-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.06
Rot. Bonds5

About 5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile

5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479634) has the molecular formula C13H11F3N4O and a molecular weight of 296.25 g/mol. Its IUPAC name is 5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479634
Molecular FormulaC13H11F3N4O
Molecular Weight296.25 g/mol
Exact Mass296.09
IUPAC Name5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCCCC(F)(F)F)c1
InChIInChI=1S/C13H11F3N4O/c14-13(15,16)5-2-6-21-10-4-1-3-9(7-10)12-11(8-17)18-20-19-12/h1,3-4,7H,2,5-6H2,(H,18,19,20)
InChIKeyHNLSCVXHHIWQPX-UHFFFAOYSA-N
XLogP3.06
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.06
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-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile (CID 122479634) is 5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(OCCCC(F)(F)F)c1.
What is the InChIKey of 5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is HNLSCVXHHIWQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O/c14-13(15,16)5-2-6-21-10-4-1-3-9(7-10)12-11(8-17)18-20-19-12/h1,3-4,7H,2,5-6H2,(H,18,19,20).
What are the key properties of 5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 296.25 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).