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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate

C112H117B2Br2Cl6N19O18S4 — CID 159410645

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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate

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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate (PubChem CID 159410645) has the molecular formula C112H117B2Br2Cl6N19O18S4 and a molecular weight of 2539.70 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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate.

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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate
• PubChem CID: 159410645
• Molecular Formula: C112H117B2Br2Cl6N19O18S4
• Molecular Weight: 2539.70 g/mol
• Exact Mass: 2533.44
• 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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate
• 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(NS(=O)(=O)c3ccc(Cl)cc3)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
• InChI: InChI=1S/C28H28ClN5O4S.C23H20ClN5O2S.C18H21BClNO4S.C18H12BrClN4O2S.C16H28BNO4.C6H3BrClN3.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;1-17(2)18(3,4)25-19(24-17)13-5-9-15(10-6-13)21-26(22,23)16-11-7-14(20)8-12-16;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;7-4-1-5-6(8)9-3-10-11(5)2-4;1-2-6-3(4)5/h4-12,16-18,32H,13-15H2,1-3H3;1-9,13-15,25,28H,10-12H2;5-12,21H,1-4H3;1-11,23H;8H,9-11H2,1-7H3;1-3H;2H2,1H3
• InChIKey: LONNVONLBCRDOH-UHFFFAOYSA-N
• XLogP: 24.87
• TPSA: 439.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2539.70
LogP ≤ 5	24.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate?

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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate (CID 159410645) 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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate.

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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate?

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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate 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(NS(=O)(=O)c3ccc(Cl)cc3)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.

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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate?

The InChIKey is LONNVONLBCRDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4S.C23H20ClN5O2S.C18H21BClNO4S.C18H12BrClN4O2S.C16H28BNO4.C6H3BrClN3.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;1-17(2)18(3,4)25-19(24-17)13-5-9-15(10-6-13)21-26(22,23)16-11-7-14(20)8-12-16;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;7-4-1-5-6(8)9-3-10-11(5)2-4;1-2-6-3(4)5/h4-12,16-18,32H,13-15H2,1-3H3;1-9,13-15,25,28H,10-12H2;5-12,21H,1-4H3;1-11,23H;8H,9-11H2,1-7H3;1-3H;2H2,1H3.

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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate?

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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate has a molecular weight of 2539.70 g/mol, XLogP of 24.87, 20 rotatable bonds, 5 hydrogen bond donors, and 31 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-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide;4-chloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide;ethyl carbonochloridate is sourced from PubChem (CID 159410645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).