2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C38H45BrCl2N10O2 — CID 157330489

About 2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 157330489) has the molecular formula C38H45BrCl2N10O2 and a molecular weight of 836.73 g/mol. Its IUPAC name is 2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 157330489
• Molecular Formula: C38H45BrCl2N10O2
• Molecular Weight: 836.73 g/mol
• Exact Mass: 834.30
• IUPAC Name: 2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: Clc1cccc(N2CCNCC2)c1.[2H]C([2H])(Br)C([2H])([2H])C([2H])([2H])n1nc2ccccn2c1=O.[2H]C([2H])(N1CCN(c2cccc(Cl)c2)CC1)C([2H])([2H])C([2H])([2H])n1nc2ccccn2c1=O
• InChI: InChI=1S/C19H22ClN5O.C10H13ClN2.C9H10BrN3O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;11-9-2-1-3-10(8-9)13-6-4-12-5-7-13;10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-3,5-7,9,15H,4,8,10-14H2;1-3,8,12H,4-7H2;1-2,4,6H,3,5,7H2/i4D2,8D2,10D2;;3D2,5D2,7D2
• InChIKey: BFFPDADUEWNGJA-BZXUROKQSA-N
• XLogP: 5.39
• TPSA: 100.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The IUPAC name of 2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 157330489) is 2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

What is the SMILES notation for 2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The canonical SMILES for 2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is Clc1cccc(N2CCNCC2)c1.[2H]C([2H])(Br)C([2H])([2H])C([2H])([2H])n1nc2ccccn2c1=O.[2H]C([2H])(N1CCN(c2cccc(Cl)c2)CC1)C([2H])([2H])C([2H])([2H])n1nc2ccccn2c1=O.

What is the InChIKey of 2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The InChIKey is BFFPDADUEWNGJA-BZXUROKQSA-N. The full InChI is InChI=1S/C19H22ClN5O.C10H13ClN2.C9H10BrN3O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;11-9-2-1-3-10(8-9)13-6-4-12-5-7-13;10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-3,5-7,9,15H,4,8,10-14H2;1-3,8,12H,4-7H2;1-2,4,6H,3,5,7H2/i4D2,8D2,10D2;;3D2,5D2,7D2.

What are the key properties of 2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 836.73 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-1,1,2,2,3,3-hexadeuteriopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;1-(3-chlorophenyl)piperazine;2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 157330489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).