5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane)

C95H89BrCl2N12O4P2Pd — CID 163634258

About 5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane)

5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane) (PubChem CID 163634258) has the molecular formula C95H89BrCl2N12O4P2Pd and a molecular weight of 1782.01 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane).

Molecular Properties

• Compound Name: 5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane)
• PubChem CID: 163634258
• Molecular Formula: C95H89BrCl2N12O4P2Pd
• Molecular Weight: 1782.01 g/mol
• Exact Mass: 1778.42
• IUPAC Name: 5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane)
• SMILES: C.C#Cc1cccnc1.CC.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccc(Br)cc21.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccc(C#Cc3cccnc3)cc21.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C28H24N6O2.C21H20BrN5O2.2C18H15P.C7H5N.C2H6.CH4.2ClH.Pd/c1-34-24-16-20(9-10-21-8-5-15-29-18-21)11-12-22(24)13-14-23(28(34)36)30-27(35)26-31-25(32-33-26)17-19-6-3-2-4-7-19;1-27-17-12-15(22)9-7-14(17)8-10-16(21(27)29)23-20(28)19-24-18(25-26-19)11-13-5-3-2-4-6-13;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-7-4-3-5-8-6-7;1-2;;;;/h2-8,11-12,15-16,18,23H,13-14,17H2,1H3,(H,30,35)(H,31,32,33);2-7,9,12,16H,8,10-11H2,1H3,(H,23,28)(H,24,25,26);2*1-15H;1,3-6H;1-2H3;1H4;2*1H;/q;;;;;;;;;+2/p-2/t23-;16-;;;;;;;;/m00......../s1
• InChIKey: HYTPZTMVJQRAJN-DUEBUPHGSA-L
• XLogP: 16.75
• TPSA: 207.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1782.01
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane)?

The IUPAC name of 5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane) (CID 163634258) is 5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane).

What is the SMILES notation for 5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane)?

The canonical SMILES for 5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane) is C.C#Cc1cccnc1.CC.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccc(Br)cc21.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccc(C#Cc3cccnc3)cc21.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane)?

The InChIKey is HYTPZTMVJQRAJN-DUEBUPHGSA-L. The full InChI is InChI=1S/C28H24N6O2.C21H20BrN5O2.2C18H15P.C7H5N.C2H6.CH4.2ClH.Pd/c1-34-24-16-20(9-10-21-8-5-15-29-18-21)11-12-22(24)13-14-23(28(34)36)30-27(35)26-31-25(32-33-26)17-19-6-3-2-4-7-19;1-27-17-12-15(22)9-7-14(17)8-10-16(21(27)29)23-20(28)19-24-18(25-26-19)11-13-5-3-2-4-6-13;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-7-4-3-5-8-6-7;1-2;;;;/h2-8,11-12,15-16,18,23H,13-14,17H2,1H3,(H,30,35)(H,31,32,33);2-7,9,12,16H,8,10-11H2,1H3,(H,23,28)(H,24,25,26);2*1-15H;1,3-6H;1-2H3;1H4;2*1H;/q;;;;;;;;;+2/p-2/t23-;16-;;;;;;;;/m00......../s1.

What are the key properties of 5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane)?

5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane) has a molecular weight of 1782.01 g/mol, XLogP of 16.75, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(3S)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;dichloropalladium;ethane;3-ethynylpyridine;methane;bis(triphenylphosphane) is sourced from PubChem (CID 163634258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).