6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C19H17N5O2S — CID 118711862

IUPAC6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCS(=O)(=O)c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1
InChIInChI=1S/C19H17N5O2S/c1-2-27(25,26)17-5-3-14(4-6-17)15-11-18-19(21-13-22-24(18)12-15)23-16-7-9-20-10-8-16/h3-13H,2H2,1H3,(H,20,21,22,23)
InChIKeyCBTNAWWDNNWUHR-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.33
Rot. Bonds5

About 6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118711862) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118711862
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCS(=O)(=O)c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1
InChIInChI=1S/C19H17N5O2S/c1-2-27(25,26)17-5-3-14(4-6-17)15-11-18-19(21-13-22-24(18)12-15)23-16-7-9-20-10-8-16/h3-13H,2H2,1H3,(H,20,21,22,23)
InChIKeyCBTNAWWDNNWUHR-UHFFFAOYSA-N
XLogP3.33
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118711862) is 6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is CCS(=O)(=O)c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1.
What is the InChIKey of 6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is CBTNAWWDNNWUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-2-27(25,26)17-5-3-14(4-6-17)15-11-18-19(21-13-22-24(18)12-15)23-16-7-9-20-10-8-16/h3-13H,2H2,1H3,(H,20,21,22,23).
What are the key properties of 6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 379.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118711862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).