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

C19H9F9N4O2 — CID 90468748

IUPAC5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OCc2cc(C(F)(F)F)ccc2C(F)(F)F)cc(OC(F)(F)F)c1
InChIInChI=1S/C19H9F9N4O2/c20-17(21,22)11-1-2-14(18(23,24)25)10(3-11)8-33-12-4-9(16-15(7-29)30-32-31-16)5-13(6-12)34-19(26,27)28/h1-6H,8H2,(H,30,31,32)
InChIKeyMURDHHYXLVUZEV-UHFFFAOYSA-N
MW496.29 g/mol
LogP5.86
Rot. Bonds5

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

5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 90468748) has the molecular formula C19H9F9N4O2 and a molecular weight of 496.29 g/mol. Its IUPAC name is 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
PubChem CID90468748
Molecular FormulaC19H9F9N4O2
Molecular Weight496.29 g/mol
Exact Mass496.06
IUPAC Name5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OCc2cc(C(F)(F)F)ccc2C(F)(F)F)cc(OC(F)(F)F)c1
InChIInChI=1S/C19H9F9N4O2/c20-17(21,22)11-1-2-14(18(23,24)25)10(3-11)8-33-12-4-9(16-15(7-29)30-32-31-16)5-13(6-12)34-19(26,27)28/h1-6H,8H2,(H,30,31,32)
InChIKeyMURDHHYXLVUZEV-UHFFFAOYSA-N
XLogP5.86
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.29
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (CID 90468748) is 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OCc2cc(C(F)(F)F)ccc2C(F)(F)F)cc(OC(F)(F)F)c1.
What is the InChIKey of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is MURDHHYXLVUZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F9N4O2/c20-17(21,22)11-1-2-14(18(23,24)25)10(3-11)8-33-12-4-9(16-15(7-29)30-32-31-16)5-13(6-12)34-19(26,27)28/h1-6H,8H2,(H,30,31,32).
What are the key properties of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 496.29 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 90468748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).