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

C18H9F7N4O — CID 122477572

IUPAC5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(F)c1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H9F7N4O/c19-13-3-1-2-12(15-14(7-26)27-29-28-15)16(13)30-8-9-4-10(17(20,21)22)6-11(5-9)18(23,24)25/h1-6H,8H2,(H,27,28,29)
InChIKeyDCQXQKQHIRAAPK-UHFFFAOYSA-N
MW430.28 g/mol
LogP5.10
Rot. Bonds4

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

5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477572) has the molecular formula C18H9F7N4O and a molecular weight of 430.28 g/mol. Its IUPAC name is 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile
PubChem CID122477572
Molecular FormulaC18H9F7N4O
Molecular Weight430.28 g/mol
Exact Mass430.07
IUPAC Name5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(F)c1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H9F7N4O/c19-13-3-1-2-12(15-14(7-26)27-29-28-15)16(13)30-8-9-4-10(17(20,21)22)6-11(5-9)18(23,24)25/h1-6H,8H2,(H,27,28,29)
InChIKeyDCQXQKQHIRAAPK-UHFFFAOYSA-N
XLogP5.10
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.28
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile (CID 122477572) is 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(F)c1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile?
The InChIKey is DCQXQKQHIRAAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F7N4O/c19-13-3-1-2-12(15-14(7-26)27-29-28-15)16(13)30-8-9-4-10(17(20,21)22)6-11(5-9)18(23,24)25/h1-6H,8H2,(H,27,28,29).
What are the key properties of 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile?
5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile has a molecular weight of 430.28 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).