3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile

C24H14FN5O — CID 151250572

IUPAC3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2cc(-c3ccc(/C=C4\C(=O)Nc5ccc(F)cc54)cc3)nn2)c1
InChIInChI=1S/C24H14FN5O/c25-18-8-9-22-20(12-18)21(24(31)27-22)11-15-4-6-17(7-5-15)23-14-30(29-28-23)19-3-1-2-16(10-19)13-26/h1-12,14H,(H,27,31)/b21-11-
InChIKeyNSFWEHSXRCASBU-NHDPSOOVSA-N
MW407.41 g/mol
LogP4.44
Rot. Bonds3

About 3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile

3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile (PubChem CID 151250572) has the molecular formula C24H14FN5O and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile
PubChem CID151250572
Molecular FormulaC24H14FN5O
Molecular Weight407.41 g/mol
Exact Mass407.12
IUPAC Name3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2cc(-c3ccc(/C=C4\C(=O)Nc5ccc(F)cc54)cc3)nn2)c1
InChIInChI=1S/C24H14FN5O/c25-18-8-9-22-20(12-18)21(24(31)27-22)11-15-4-6-17(7-5-15)23-14-30(29-28-23)19-3-1-2-16(10-19)13-26/h1-12,14H,(H,27,31)/b21-11-
InChIKeyNSFWEHSXRCASBU-NHDPSOOVSA-N
XLogP4.44
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile?
The IUPAC name of 3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile (CID 151250572) is 3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile is N#Cc1cccc(-n2cc(-c3ccc(/C=C4\C(=O)Nc5ccc(F)cc54)cc3)nn2)c1.
What is the InChIKey of 3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile?
The InChIKey is NSFWEHSXRCASBU-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H14FN5O/c25-18-8-9-22-20(12-18)21(24(31)27-22)11-15-4-6-17(7-5-15)23-14-30(29-28-23)19-3-1-2-16(10-19)13-26/h1-12,14H,(H,27,31)/b21-11-.
What are the key properties of 3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile?
3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile has a molecular weight of 407.41 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]triazol-1-yl]benzonitrile is sourced from PubChem (CID 151250572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).