9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile

C23H19N5O — CID 127040272

IUPAC9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1-c1cn[nH]n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C23H19N5O/c1-4-13-8-16-17(9-15(13)19-11-25-28-27-19)23(2,3)22-20(21(16)29)14-6-5-12(10-24)7-18(14)26-22/h5-9,11,26H,4H2,1-3H3,(H,25,27,28)
InChIKeyQKYONSSKLFQUAK-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.26
Rot. Bonds2

About 9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile

9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 127040272) has the molecular formula C23H19N5O and a molecular weight of 381.44 g/mol. Its IUPAC name is 9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID127040272
Molecular FormulaC23H19N5O
Molecular Weight381.44 g/mol
Exact Mass381.16
IUPAC Name9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1-c1cn[nH]n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C23H19N5O/c1-4-13-8-16-17(9-15(13)19-11-25-28-27-19)23(2,3)22-20(21(16)29)14-6-5-12(10-24)7-18(14)26-22/h5-9,11,26H,4H2,1-3H3,(H,25,27,28)
InChIKeyQKYONSSKLFQUAK-UHFFFAOYSA-N
XLogP4.26
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile (CID 127040272) is 9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1-c1cn[nH]n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is QKYONSSKLFQUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O/c1-4-13-8-16-17(9-15(13)19-11-25-28-27-19)23(2,3)22-20(21(16)29)14-6-5-12(10-24)7-18(14)26-22/h5-9,11,26H,4H2,1-3H3,(H,25,27,28).
What are the key properties of 9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile?
9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 381.44 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6,6-dimethyl-11-oxo-8-(2H-triazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 127040272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).