5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile

C22H12F6N4O — CID 122479069

IUPAC5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1c(OCc2cc(C(F)(F)F)ccc2C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C22H12F6N4O/c23-21(24,25)14-6-7-16(22(26,27)28)13(9-14)11-33-18-8-5-12-3-1-2-4-15(12)19(18)20-17(10-29)30-32-31-20/h1-9H,11H2,(H,30,31,32)
InChIKeyFNYFBGZLOZVHCP-UHFFFAOYSA-N
MW462.35 g/mol
LogP6.11
Rot. Bonds4

About 5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile

5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile (PubChem CID 122479069) has the molecular formula C22H12F6N4O and a molecular weight of 462.35 g/mol. Its IUPAC name is 5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile
PubChem CID122479069
Molecular FormulaC22H12F6N4O
Molecular Weight462.35 g/mol
Exact Mass462.09
IUPAC Name5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1c(OCc2cc(C(F)(F)F)ccc2C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C22H12F6N4O/c23-21(24,25)14-6-7-16(22(26,27)28)13(9-14)11-33-18-8-5-12-3-1-2-4-15(12)19(18)20-17(10-29)30-32-31-20/h1-9H,11H2,(H,30,31,32)
InChIKeyFNYFBGZLOZVHCP-UHFFFAOYSA-N
XLogP6.11
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(4,4,4-trifluoro-butoxy)-5-trifluoromethyl-phenyl]-3H-[1,2,3]triazole-4-carbonitrile
CID 117821728
5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 90468680
5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 90468681
5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 90468748
5-[3-(2,5-bis-trifluoromethyl-benzyloxy)-phenyl]-3H-[1,2,3]triazole-4-carbonitrile
CID 117821177
5-[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 117821504
5-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 117821597
5-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 117821599
5-[3-(1-phenylpropan-2-yloxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 117821679
5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-methoxyphenyl]-2H-triazole-4-carbonitrile
CID 117821683
5-[2-ethoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 117821703
5-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile
CID 117821729

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile (CID 122479069) is 5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1c(OCc2cc(C(F)(F)F)ccc2C(F)(F)F)ccc2ccccc12.
What is the InChIKey of 5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile?
The InChIKey is FNYFBGZLOZVHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N4O/c23-21(24,25)14-6-7-16(22(26,27)28)13(9-14)11-33-18-8-5-12-3-1-2-4-15(12)19(18)20-17(10-29)30-32-31-20/h1-9H,11H2,(H,30,31,32).
What are the key properties of 5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile?
5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile has a molecular weight of 462.35 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).