5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C24H19ClN6O2S — CID 118124099

IUPAC5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4Cl)ccn3n2)c1
InChIInChI=1S/C24H19ClN6O2S/c1-34(32,33)18-12-16(13-26-15-18)23-29-24(28-14-17-6-4-5-10-27-17)22-20(9-11-31(22)30-23)19-7-2-3-8-21(19)25/h2-13,15H,14H2,1H3,(H,28,29,30)
InChIKeyYLAYAZSTSPGIQO-UHFFFAOYSA-N
MW490.98 g/mol
LogP4.52
Rot. Bonds6

About 5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118124099) has the molecular formula C24H19ClN6O2S and a molecular weight of 490.98 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118124099
Molecular FormulaC24H19ClN6O2S
Molecular Weight490.98 g/mol
Exact Mass490.10
IUPAC Name5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4Cl)ccn3n2)c1
InChIInChI=1S/C24H19ClN6O2S/c1-34(32,33)18-12-16(13-26-15-18)23-29-24(28-14-17-6-4-5-10-27-17)22-20(9-11-31(22)30-23)19-7-2-3-8-21(19)25/h2-13,15H,14H2,1H3,(H,28,29,30)
InChIKeyYLAYAZSTSPGIQO-UHFFFAOYSA-N
XLogP4.52
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.98
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118124099) is 5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4Cl)ccn3n2)c1.
What is the InChIKey of 5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is YLAYAZSTSPGIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O2S/c1-34(32,33)18-12-16(13-26-15-18)23-29-24(28-14-17-6-4-5-10-27-17)22-20(9-11-31(22)30-23)19-7-2-3-8-21(19)25/h2-13,15H,14H2,1H3,(H,28,29,30).
What are the key properties of 5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 490.98 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118124099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).