1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione

C112H99N23O9S2 — CID 158810009

About 1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione

1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione (PubChem CID 158810009) has the molecular formula C112H99N23O9S2 and a molecular weight of 1975.31 g/mol. Its IUPAC name is 1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione
• PubChem CID: 158810009
• Molecular Formula: C112H99N23O9S2
• Molecular Weight: 1975.31 g/mol
• Exact Mass: 1973.74
• IUPAC Name: 1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione
• SMILES: C=S(C)(=O)Cc1cccc(CC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CC(=O)C(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.CC(=O)CCC(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.CC(=O)CNS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
• InChI: InChI=1S/C30H28N4O2S.C29H26N6O2.C27H22N6O2.C26H23N7O3S/c1-37(2,36)21-24-13-9-12-23(18-24)19-27(35)29-32-30(31-20-22-10-5-3-6-11-22)28-26(16-17-34(28)33-29)25-14-7-4-8-15-25;1-20(36)10-11-25(37)16-21-15-23(18-30-17-21)28-33-29(32-19-24-9-5-6-13-31-24)27-26(12-14-35(27)34-28)22-7-3-2-4-8-22;1-18(34)24(35)14-19-13-21(16-28-15-19)26-31-27(30-17-22-9-5-6-11-29-22)25-23(10-12-33(25)32-26)20-7-3-2-4-8-20;1-18(34)14-30-37(35,36)22-13-20(15-27-17-22)25-31-26(29-16-21-9-5-6-11-28-21)24-23(10-12-33(24)32-25)19-7-3-2-4-8-19/h3-18H,1,19-21H2,2H3,(H,31,32,33);2-9,12-15,17-18H,10-11,16,19H2,1H3,(H,32,33,34);2-13,15-16H,14,17H2,1H3,(H,30,31,32);2-13,15,17,30H,14,16H2,1H3,(H,29,31,32)
• InChIKey: IUOFYRYWUHXJFT-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 411.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 36
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1975.31
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione?

The IUPAC name of 1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione (CID 158810009) is 1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione.

What is the SMILES notation for 1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione?

The canonical SMILES for 1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione is C=S(C)(=O)Cc1cccc(CC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CC(=O)C(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.CC(=O)CCC(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.CC(=O)CNS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.

What is the InChIKey of 1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione?

The InChIKey is IUOFYRYWUHXJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2S.C29H26N6O2.C27H22N6O2.C26H23N7O3S/c1-37(2,36)21-24-13-9-12-23(18-24)19-27(35)29-32-30(31-20-22-10-5-3-6-11-22)28-26(16-17-34(28)33-29)25-14-7-4-8-15-25;1-20(36)10-11-25(37)16-21-15-23(18-30-17-21)28-33-29(32-19-24-9-5-6-13-31-24)27-26(12-14-35(27)34-28)22-7-3-2-4-8-22;1-18(34)24(35)14-19-13-21(16-28-15-19)26-31-27(30-17-22-9-5-6-11-29-22)25-23(10-12-33(25)32-26)20-7-3-2-4-8-20;1-18(34)14-30-37(35,36)22-13-20(15-27-17-22)25-31-26(29-16-21-9-5-6-11-28-21)24-23(10-12-33(24)32-25)19-7-3-2-4-8-19/h3-18H,1,19-21H2,2H3,(H,31,32,33);2-9,12-15,17-18H,10-11,16,19H2,1H3,(H,32,33,34);2-13,15-16H,14,17H2,1H3,(H,30,31,32);2-13,15,17,30H,14,16H2,1H3,(H,29,31,32).

What are the key properties of 1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione?

1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione has a molecular weight of 1975.31 g/mol, XLogP of 17.72, 36 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]ethanone;N-(2-oxopropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butane-2,3-dione;1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]hexane-2,5-dione is sourced from PubChem (CID 158810009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).