5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C21H17N7O2S2 — CID 90386149

IUPAC5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3nccs3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C21H17N7O2S2/c22-32(29,30)16-10-15(11-23-12-16)20-26-21(25-13-18-24-7-9-31-18)19-17(6-8-28(19)27-20)14-4-2-1-3-5-14/h1-12H,13H2,(H2,22,29,30)(H,25,26,27)
InChIKeyTWKKMGGPKPAWME-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.17
Rot. Bonds6

About 5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386149) has the molecular formula C21H17N7O2S2 and a molecular weight of 463.55 g/mol. Its IUPAC name is 5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90386149
Molecular FormulaC21H17N7O2S2
Molecular Weight463.55 g/mol
Exact Mass463.09
IUPAC Name5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3nccs3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C21H17N7O2S2/c22-32(29,30)16-10-15(11-23-12-16)20-26-21(25-13-18-24-7-9-31-18)19-17(6-8-28(19)27-20)14-4-2-1-3-5-14/h1-12H,13H2,(H2,22,29,30)(H,25,26,27)
InChIKeyTWKKMGGPKPAWME-UHFFFAOYSA-N
XLogP3.17
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386149) is 5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2nc(NCc3nccs3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is TWKKMGGPKPAWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2S2/c22-32(29,30)16-10-15(11-23-12-16)20-26-21(25-13-18-24-7-9-31-18)19-17(6-8-28(19)27-20)14-4-2-1-3-5-14/h1-12H,13H2,(H2,22,29,30)(H,25,26,27).
What are the key properties of 5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 463.55 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-phenyl-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90386149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).