5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile

C21H16F6N4O — CID 122477388

IUPAC5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile
SMILESCC(C)c1cc(OCc2cc(C(F)(F)F)ccc2C(F)(F)F)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C21H16F6N4O/c1-11(2)12-5-13(19-18(9-28)29-31-30-19)8-16(7-12)32-10-14-6-15(20(22,23)24)3-4-17(14)21(25,26)27/h3-8,11H,10H2,1-2H3,(H,29,30,31)
InChIKeyUXXVIDLSEKVKNK-UHFFFAOYSA-N
MW454.37 g/mol
LogP6.08
Rot. Bonds5

About 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile

5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477388) has the molecular formula C21H16F6N4O and a molecular weight of 454.37 g/mol. Its IUPAC name is 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile
PubChem CID122477388
Molecular FormulaC21H16F6N4O
Molecular Weight454.37 g/mol
Exact Mass454.12
IUPAC Name5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile
SMILESCC(C)c1cc(OCc2cc(C(F)(F)F)ccc2C(F)(F)F)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C21H16F6N4O/c1-11(2)12-5-13(19-18(9-28)29-31-30-19)8-16(7-12)32-10-14-6-15(20(22,23)24)3-4-17(14)21(25,26)27/h3-8,11H,10H2,1-2H3,(H,29,30,31)
InChIKeyUXXVIDLSEKVKNK-UHFFFAOYSA-N
XLogP6.08
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 117821728
CID 117821728
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CID 6411993
CID 6411993
CID 58066489
CID 58066489
CID 59429970
CID 59429970
CID 90468680
CID 90468680
CID 90468681
CID 90468681
CID 90468748
CID 90468748
CID 117821177
CID 117821177
CID 117821504
CID 117821504
CID 117821597
CID 117821597
CID 117821599
CID 117821599

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile (CID 122477388) is 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile is CC(C)c1cc(OCc2cc(C(F)(F)F)ccc2C(F)(F)F)cc(-c2n[nH]nc2C#N)c1.
What is the InChIKey of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile?
The InChIKey is UXXVIDLSEKVKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O/c1-11(2)12-5-13(19-18(9-28)29-31-30-19)8-16(7-12)32-10-14-6-15(20(22,23)24)3-4-17(14)21(25,26)27/h3-8,11H,10H2,1-2H3,(H,29,30,31).
What are the key properties of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile?
5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile has a molecular weight of 454.37 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).