4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile

C25H15F3N6O — CID 53477086

IUPAC4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)ccnc2c1
InChIInChI=1S/C25H15F3N6O/c26-25(27,28)17-2-1-3-18(13-17)31-24-32-23(33-34-24)16-5-7-19(8-6-16)35-22-10-11-30-21-12-15(14-29)4-9-20(21)22/h1-13H,(H2,31,32,33,34)
InChIKeyOCIYCDHNADKXOP-UHFFFAOYSA-N
MW472.43 g/mol
LogP6.45
Rot. Bonds5

About 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile

4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile (PubChem CID 53477086) has the molecular formula C25H15F3N6O and a molecular weight of 472.43 g/mol. Its IUPAC name is 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile.

Molecular Properties

Compound Name4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile
PubChem CID53477086
Molecular FormulaC25H15F3N6O
Molecular Weight472.43 g/mol
Exact Mass472.13
IUPAC Name4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)ccnc2c1
InChIInChI=1S/C25H15F3N6O/c26-25(27,28)17-2-1-3-18(13-17)31-24-32-23(33-34-24)16-5-7-19(8-6-16)35-22-10-11-30-21-12-15(14-29)4-9-20(21)22/h1-13H,(H2,31,32,33,34)
InChIKeyOCIYCDHNADKXOP-UHFFFAOYSA-N
XLogP6.45
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile?
The IUPAC name of 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile (CID 53477086) is 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile.
What is the SMILES notation for 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile?
The canonical SMILES for 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile is N#Cc1ccc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)ccnc2c1.
What is the InChIKey of 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile?
The InChIKey is OCIYCDHNADKXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N6O/c26-25(27,28)17-2-1-3-18(13-17)31-24-32-23(33-34-24)16-5-7-19(8-6-16)35-22-10-11-30-21-12-15(14-29)4-9-20(21)22/h1-13H,(H2,31,32,33,34).
What are the key properties of 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile?
4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile has a molecular weight of 472.43 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]quinoline-7-carbonitrile is sourced from PubChem (CID 53477086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).