2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile

C23H19F3N4O — CID 155525856

IUPAC2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile
SMILESCOc1cc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1C#N
InChIInChI=1S/C23H19F3N4O/c1-31-20-13-15(8-10-16(20)14-27)9-11-21-28-22-18(6-4-12-30(22)29-21)17-5-2-3-7-19(17)23(24,25)26/h2-3,5,7-11,13,18H,4,6,12H2,1H3/b11-9+/t18-/m0/s1
InChIKeyPAUIQZYEWVGKRB-CKDFRHGISA-N
MW424.43 g/mol
LogP5.27
Rot. Bonds4

About 2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile

2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile (PubChem CID 155525856) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile
PubChem CID155525856
Molecular FormulaC23H19F3N4O
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile
SMILESCOc1cc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1C#N
InChIInChI=1S/C23H19F3N4O/c1-31-20-13-15(8-10-16(20)14-27)9-11-21-28-22-18(6-4-12-30(22)29-21)17-5-2-3-7-19(17)23(24,25)26/h2-3,5,7-11,13,18H,4,6,12H2,1H3/b11-9+/t18-/m0/s1
InChIKeyPAUIQZYEWVGKRB-CKDFRHGISA-N
XLogP5.27
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile (CID 155525856) is 2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile is COc1cc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile?
The InChIKey is PAUIQZYEWVGKRB-CKDFRHGISA-N. The full InChI is InChI=1S/C23H19F3N4O/c1-31-20-13-15(8-10-16(20)14-27)9-11-21-28-22-18(6-4-12-30(22)29-21)17-5-2-3-7-19(17)23(24,25)26/h2-3,5,7-11,13,18H,4,6,12H2,1H3/b11-9+/t18-/m0/s1.
What are the key properties of 2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile?
2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile has a molecular weight of 424.43 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(E)-2-[(8S)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]benzonitrile is sourced from PubChem (CID 155525856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).