4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde

C26H20N4O — CID 140966206

IUPAC4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde
SMILESO=Cc1ccc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)ncnn12
InChIInChI=1S/C26H20N4O/c31-18-23-16-17-24-25(27-19-28-30(23)24)29-26(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,(H,27,28,29)
InChIKeyDCYHKIHBYROZKC-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.95
Rot. Bonds6

About 4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde

4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde (PubChem CID 140966206) has the molecular formula C26H20N4O and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde.

Molecular Properties

Compound Name4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde
PubChem CID140966206
Molecular FormulaC26H20N4O
Molecular Weight404.47 g/mol
Exact Mass404.16
IUPAC Name4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde
SMILESO=Cc1ccc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)ncnn12
InChIInChI=1S/C26H20N4O/c31-18-23-16-17-24-25(27-19-28-30(23)24)29-26(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,(H,27,28,29)
InChIKeyDCYHKIHBYROZKC-UHFFFAOYSA-N
XLogP4.95
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid
CID 155652914
N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 175951345
5,6-dimethyl-N-tritylpyrimidin-4-amine
CID 138738416
(2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol
CID 176760685
(2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol
CID 140966221
4-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]pyrimidine-5-carbaldehyde
CID 105058642
5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 71135191
5-nitro-N,1-ditritylindazol-3-amine
CID 142710416
4-chloro-6-[(2-methyl-2-phenylpropyl)amino]pyrimidine-5-carbaldehyde
CID 106193197
4-bromo-1-tritylimidazole-2-carbaldehyde
CID 86247220
tert-butyl 4-formyl-2-(tritylamino)imidazole-1-carboxylate
CID 154232206
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900

Frequently Asked Questions

What is the IUPAC name of 4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde?
The IUPAC name of 4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde (CID 140966206) is 4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde.
What is the SMILES notation for 4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde?
The canonical SMILES for 4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde is O=Cc1ccc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)ncnn12.
What is the InChIKey of 4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde?
The InChIKey is DCYHKIHBYROZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O/c31-18-23-16-17-24-25(27-19-28-30(23)24)29-26(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,(H,27,28,29).
What are the key properties of 4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde?
4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde has a molecular weight of 404.47 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde is sourced from PubChem (CID 140966206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).