(4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C41H54BBrN12O4 — CID 160879384

About (4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

(4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160879384) has the molecular formula C41H54BBrN12O4 and a molecular weight of 869.68 g/mol. Its IUPAC name is (4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: (4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 160879384
• Molecular Formula: C41H54BBrN12O4
• Molecular Weight: 869.68 g/mol
• Exact Mass: 868.37
• IUPAC Name: (4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C.CC.Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1C(=O)N[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1C(=O)N[C@H]2C.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C16H16N6O.C12H11BrN4O.C10H17BN2O2.C2H6.CH4/c1-9-15-20-19-10(2)22(15)14-5-4-11(6-13(14)16(23)18-9)12-7-17-21(3)8-12;1-6-11-16-15-7(2)17(11)10-4-3-8(13)5-9(10)12(18)14-6;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-2;/h4-9H,1-3H3,(H,18,23);3-6H,1-2H3,(H,14,18);6-7H,1-5H3;1-2H3;1H4/t9-;6-;;;/m00.../s1
• InChIKey: SMVIMSAUOCPJSX-SXGVGUCVSA-N
• XLogP: 6.30
• TPSA: 173.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.68
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of (4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160879384) is (4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for (4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for (4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C.CC.Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1C(=O)N[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1C(=O)N[C@H]2C.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of (4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is SMVIMSAUOCPJSX-SXGVGUCVSA-N. The full InChI is InChI=1S/C16H16N6O.C12H11BrN4O.C10H17BN2O2.C2H6.CH4/c1-9-15-20-19-10(2)22(15)14-5-4-11(6-13(14)16(23)18-9)12-7-17-21(3)8-12;1-6-11-16-15-7(2)17(11)10-4-3-8(13)5-9(10)12(18)14-6;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-2;/h4-9H,1-3H3,(H,18,23);3-6H,1-2H3,(H,14,18);6-7H,1-5H3;1-2H3;1H4/t9-;6-;;;/m00.../s1.

What are the key properties of (4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

(4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 869.68 g/mol, XLogP of 6.30, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one;ethane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160879384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).