4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile

C26H24N6O — CID 58259661

IUPAC4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@]4(O)c3ccc(C#N)cc3)cc2C)cn1
InChIInChI=1S/C26H24N6O/c1-18-14-20(6-10-23(18)31-16-19(2)28-17-31)7-11-24-29-25-26(33,12-3-13-32(25)30-24)22-8-4-21(15-27)5-9-22/h4-11,14,16-17,33H,3,12-13H2,1-2H3/b11-7+/t26-/m0/s1
InChIKeyTYSRJFZFTNULCE-DICASGCDSA-N
MW436.52 g/mol
LogP4.15
Rot. Bonds4

About 4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile

4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile (PubChem CID 58259661) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile
PubChem CID58259661
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@]4(O)c3ccc(C#N)cc3)cc2C)cn1
InChIInChI=1S/C26H24N6O/c1-18-14-20(6-10-23(18)31-16-19(2)28-17-31)7-11-24-29-25-26(33,12-3-13-32(25)30-24)22-8-4-21(15-27)5-9-22/h4-11,14,16-17,33H,3,12-13H2,1-2H3/b11-7+/t26-/m0/s1
InChIKeyTYSRJFZFTNULCE-DICASGCDSA-N
XLogP4.15
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile?
The IUPAC name of 4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile (CID 58259661) is 4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile.
What is the SMILES notation for 4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile?
The canonical SMILES for 4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile is Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@]4(O)c3ccc(C#N)cc3)cc2C)cn1.
What is the InChIKey of 4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile?
The InChIKey is TYSRJFZFTNULCE-DICASGCDSA-N. The full InChI is InChI=1S/C26H24N6O/c1-18-14-20(6-10-23(18)31-16-19(2)28-17-31)7-11-24-29-25-26(33,12-3-13-32(25)30-24)22-8-4-21(15-27)5-9-22/h4-11,14,16-17,33H,3,12-13H2,1-2H3/b11-7+/t26-/m0/s1.
What are the key properties of 4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile?
4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile has a molecular weight of 436.52 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile is sourced from PubChem (CID 58259661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).