6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C112H118B2Br2Cl6N19O18S4- — CID 162246596

About 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 162246596) has the molecular formula C112H118B2Br2Cl6N19O18S4- and a molecular weight of 2540.71 g/mol. Its IUPAC name is 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 162246596
• Molecular Formula: C112H118B2Br2Cl6N19O18S4-
• Molecular Weight: 2540.71 g/mol
• Exact Mass: 2534.45
• IUPAC Name: 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc3c(-c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)CC1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.CCOC(=O)Cl.Clc1ncnn2cc(Br)cc12.O=S(=O)(Nc1ccc(-c2ncnn3cc(Br)cc23)cc1)c1ccc(Cl)cc1.O=S(=O)(Nc1ccc(-c2ncnn3cc(C4=CCNCC4)cc23)cc1)c1ccc(Cl)cc1.O=S([O-])c1ccc(Cl)cc1
• InChI: InChI=1S/C28H28ClN5O4S.C23H20ClN5O2S.C18H12BrClN4O2S.C16H28BNO4.C12H18BNO2.C6H3BrClN3.C6H5ClO2S.C3H5ClO2/c1-28(2,3)38-27(35)33-14-12-19(13-15-33)21-16-25-26(30-18-31-34(25)17-21)20-4-8-23(9-5-20)32-39(36,37)24-10-6-22(29)7-11-24;24-19-3-7-21(8-4-19)32(30,31)28-20-5-1-17(2-6-20)23-22-13-18(14-29(22)27-15-26-23)16-9-11-25-12-10-16;19-13-9-17-18(21-11-22-24(17)10-13)12-1-5-15(6-2-12)23-27(25,26)16-7-3-14(20)4-8-16;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;7-4-1-5-6(8)9-3-10-11(5)2-4;7-5-1-3-6(4-2-5)10(8)9;1-2-6-3(4)5/h4-12,16-18,32H,13-15H2,1-3H3;1-9,13-15,25,28H,10-12H2;1-11,23H;8H,9-11H2,1-7H3;5-8H,14H2,1-4H3;1-3H;1-4H,(H,8,9);2H2,1H3/p-1
• InChIKey: ODCORDMSVHUELJ-UHFFFAOYSA-M
• XLogP: 24.57
• TPSA: 459.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2540.71
LogP ≤ 5	24.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 162246596) is 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc3c(-c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)CC1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.CCOC(=O)Cl.Clc1ncnn2cc(Br)cc12.O=S(=O)(Nc1ccc(-c2ncnn3cc(Br)cc23)cc1)c1ccc(Cl)cc1.O=S(=O)(Nc1ccc(-c2ncnn3cc(C4=CCNCC4)cc23)cc1)c1ccc(Cl)cc1.O=S([O-])c1ccc(Cl)cc1.

What is the InChIKey of 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is ODCORDMSVHUELJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28ClN5O4S.C23H20ClN5O2S.C18H12BrClN4O2S.C16H28BNO4.C12H18BNO2.C6H3BrClN3.C6H5ClO2S.C3H5ClO2/c1-28(2,3)38-27(35)33-14-12-19(13-15-33)21-16-25-26(30-18-31-34(25)17-21)20-4-8-23(9-5-20)32-39(36,37)24-10-6-22(29)7-11-24;24-19-3-7-21(8-4-19)32(30,31)28-20-5-1-17(2-6-20)23-22-13-18(14-29(22)27-15-26-23)16-9-11-25-12-10-16;19-13-9-17-18(21-11-22-24(17)10-13)12-1-5-15(6-2-12)23-27(25,26)16-7-3-14(20)4-8-16;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;7-4-1-5-6(8)9-3-10-11(5)2-4;7-5-1-3-6(4-2-5)10(8)9;1-2-6-3(4)5/h4-12,16-18,32H,13-15H2,1-3H3;1-9,13-15,25,28H,10-12H2;1-11,23H;8H,9-11H2,1-7H3;5-8H,14H2,1-4H3;1-3H;1-4H,(H,8,9);2H2,1H3/p-1.

What are the key properties of 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 2540.71 g/mol, XLogP of 24.57, 18 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chlorobenzenesulfinate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;ethyl carbonochloridate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 162246596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).