1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one

C24H25Cl2N5O — CID 137485277

About 1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one

1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one (PubChem CID 137485277) has the molecular formula C24H25Cl2N5O and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
• PubChem CID: 137485277
• Molecular Formula: C24H25Cl2N5O
• Molecular Weight: 470.40 g/mol
• Exact Mass: 469.14
• IUPAC Name: 1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
• SMILES: CCC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3cccc(Cl)c3)CC2)C1
• InChI: InChI=1S/C24H25Cl2N5O/c1-2-23(32)30-14-17-12-19(26)6-7-21(17)31-22(15-30)27-28-24(31)16-8-10-29(11-9-16)20-5-3-4-18(25)13-20/h3-7,12-13,16H,2,8-11,14-15H2,1H3
• InChIKey: UHUZXKYKYBEWKX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.40
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one?

The IUPAC name of 1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one (CID 137485277) is 1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one.

What is the SMILES notation for 1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one?

The canonical SMILES for 1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one is CCC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3cccc(Cl)c3)CC2)C1.

What is the InChIKey of 1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one?

The InChIKey is UHUZXKYKYBEWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O/c1-2-23(32)30-14-17-12-19(26)6-7-21(17)31-22(15-30)27-28-24(31)16-8-10-29(11-9-16)20-5-3-4-18(25)13-20/h3-7,12-13,16H,2,8-11,14-15H2,1H3.

What are the key properties of 1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one?

1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one has a molecular weight of 470.40 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one is sourced from PubChem (CID 137485277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).