2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C24H19F4N5 — CID 24853005

IUPAC2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)CCCC4c3cc(F)c(F)c(F)c3)cc2F)cn1
InChIInChI=1S/C24H19F4N5/c1-14-12-32(13-29-14)21-6-4-15(9-18(21)25)5-7-22-30-24-17(3-2-8-33(24)31-22)16-10-19(26)23(28)20(27)11-16/h4-7,9-13,17H,2-3,8H2,1H3/b7-5+
InChIKeyJONHOTQRQYAIBY-FNORWQNLSA-N
MW453.44 g/mol
LogP5.42
Rot. Bonds4

About 2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 24853005) has the molecular formula C24H19F4N5 and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID24853005
Molecular FormulaC24H19F4N5
Molecular Weight453.44 g/mol
Exact Mass453.16
IUPAC Name2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cn(-c2ccc(/C=C/c3nc4n(n3)CCCC4c3cc(F)c(F)c(F)c3)cc2F)cn1
InChIInChI=1S/C24H19F4N5/c1-14-12-32(13-29-14)21-6-4-15(9-18(21)25)5-7-22-30-24-17(3-2-8-33(24)31-22)16-10-19(26)23(28)20(27)11-16/h4-7,9-13,17H,2-3,8H2,1H3/b7-5+
InChIKeyJONHOTQRQYAIBY-FNORWQNLSA-N
XLogP5.42
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 24853005) is 2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCCC4c3cc(F)c(F)c(F)c3)cc2F)cn1.
What is the InChIKey of 2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is JONHOTQRQYAIBY-FNORWQNLSA-N. The full InChI is InChI=1S/C24H19F4N5/c1-14-12-32(13-29-14)21-6-4-15(9-18(21)25)5-7-22-30-24-17(3-2-8-33(24)31-22)16-10-19(26)23(28)20(27)11-16/h4-7,9-13,17H,2-3,8H2,1H3/b7-5+.
What are the key properties of 2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 453.44 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 24853005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).