4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile

C24H19FN6 — CID 139436755

IUPAC4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile
SMILESCCn1c2ccc(F)cc2c2cc(-n3nncc3CNc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C24H19FN6/c1-2-30-23-9-5-17(25)11-21(23)22-12-19(8-10-24(22)30)31-20(15-28-29-31)14-27-18-6-3-16(13-26)4-7-18/h3-12,15,27H,2,14H2,1H3
InChIKeyOSCWAUYOURUFFE-UHFFFAOYSA-N
MW410.46 g/mol
LogP5.02
Rot. Bonds5

About 4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile

4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile (PubChem CID 139436755) has the molecular formula C24H19FN6 and a molecular weight of 410.46 g/mol. Its IUPAC name is 4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile
PubChem CID139436755
Molecular FormulaC24H19FN6
Molecular Weight410.46 g/mol
Exact Mass410.17
IUPAC Name4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile
SMILESCCn1c2ccc(F)cc2c2cc(-n3nncc3CNc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C24H19FN6/c1-2-30-23-9-5-17(25)11-21(23)22-12-19(8-10-24(22)30)31-20(15-28-29-31)14-27-18-6-3-16(13-26)4-7-18/h3-12,15,27H,2,14H2,1H3
InChIKeyOSCWAUYOURUFFE-UHFFFAOYSA-N
XLogP5.02
TPSA71.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile?
The IUPAC name of 4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile (CID 139436755) is 4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile?
The canonical SMILES for 4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile is CCn1c2ccc(F)cc2c2cc(-n3nncc3CNc3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile?
The InChIKey is OSCWAUYOURUFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6/c1-2-30-23-9-5-17(25)11-21(23)22-12-19(8-10-24(22)30)31-20(15-28-29-31)14-27-18-6-3-16(13-26)4-7-18/h3-12,15,27H,2,14H2,1H3.
What are the key properties of 4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile?
4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile has a molecular weight of 410.46 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(9-ethyl-6-fluorocarbazol-3-yl)triazol-4-yl]methylamino]benzonitrile is sourced from PubChem (CID 139436755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).