5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile

C17H11F3N4O — CID 122477346

IUPAC5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Cc2ccccc2)cc(OC(F)(F)F)c1
InChIInChI=1S/C17H11F3N4O/c18-17(19,20)25-14-8-12(6-11-4-2-1-3-5-11)7-13(9-14)16-15(10-21)22-24-23-16/h1-5,7-9H,6H2,(H,22,23,24)
InChIKeyVQEANSFGEULULP-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.83
Rot. Bonds4

About 5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile

5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477346) has the molecular formula C17H11F3N4O and a molecular weight of 344.30 g/mol. Its IUPAC name is 5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477346
Molecular FormulaC17H11F3N4O
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC Name5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Cc2ccccc2)cc(OC(F)(F)F)c1
InChIInChI=1S/C17H11F3N4O/c18-17(19,20)25-14-8-12(6-11-4-2-1-3-5-11)7-13(9-14)16-15(10-21)22-24-23-16/h1-5,7-9H,6H2,(H,22,23,24)
InChIKeyVQEANSFGEULULP-UHFFFAOYSA-N
XLogP3.83
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-phenylmethoxy-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477469
5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477181
5-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477264
5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477555
5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122478025
5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122478031
5-[3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477616
5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478369
5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122478006
5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122479502
5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477329
5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122477362

Frequently Asked Questions

What is the IUPAC name of 5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (CID 122477346) is 5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(Cc2ccccc2)cc(OC(F)(F)F)c1.
What is the InChIKey of 5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is VQEANSFGEULULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O/c18-17(19,20)25-14-8-12(6-11-4-2-1-3-5-11)7-13(9-14)16-15(10-21)22-24-23-16/h1-5,7-9H,6H2,(H,22,23,24).
What are the key properties of 5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 344.30 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).