N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C59H67BClN13O6S4 — CID 158983268

About N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 158983268) has the molecular formula C59H67BClN13O6S4 and a molecular weight of 1228.80 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 158983268
• Molecular Formula: C59H67BClN13O6S4
• Molecular Weight: 1228.80 g/mol
• Exact Mass: 1227.40
• IUPAC Name: N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: CC(C)(C)NS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.Cc1nc(CNc2nc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)nn3ccc(-c4ccccc4)c23)cs1.Cc1nc(CNc2nc(Cl)nn3ccc(-c4ccccc4)c23)cs1
• InChI: InChI=1S/C26H27N7O2S2.C17H14ClN5S.C16H26BNO4S/c1-17-29-20(16-36-17)14-28-25-23-22(18-8-6-5-7-9-18)10-11-33(23)31-24(30-25)19-12-21(15-27-13-19)37(34,35)32-26(2,3)4;1-11-20-13(10-24-11)9-19-16-15-14(12-5-3-2-4-6-12)7-8-23(15)22-17(18)21-16;1-14(2,3)18-23(19,20)13-10-8-9-12(11-13)17-21-15(4,5)16(6,7)22-17/h5-13,15-16,32H,14H2,1-4H3,(H,28,30,31);2-8,10H,9H2,1H3,(H,19,21,22);8-11,18H,1-7H3
• InChIKey: JPGJQJNOBYZDSM-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 233.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.80
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 158983268) is N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(C)(C)NS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.Cc1nc(CNc2nc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)nn3ccc(-c4ccccc4)c23)cs1.Cc1nc(CNc2nc(Cl)nn3ccc(-c4ccccc4)c23)cs1.

What is the InChIKey of N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is JPGJQJNOBYZDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S2.C17H14ClN5S.C16H26BNO4S/c1-17-29-20(16-36-17)14-28-25-23-22(18-8-6-5-7-9-18)10-11-33(23)31-24(30-25)19-12-21(15-27-13-19)37(34,35)32-26(2,3)4;1-11-20-13(10-24-11)9-19-16-15-14(12-5-3-2-4-6-12)7-8-23(15)22-17(18)21-16;1-14(2,3)18-23(19,20)13-10-8-9-12(11-13)17-21-15(4,5)16(6,7)22-17/h5-13,15-16,32H,14H2,1-4H3,(H,28,30,31);2-8,10H,9H2,1H3,(H,19,21,22);8-11,18H,1-7H3.

What are the key properties of N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 1228.80 g/mol, XLogP of 11.40, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 158983268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).