2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride

C29H33Cl3N6O4 — CID 19032449

About 2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride

2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride (PubChem CID 19032449) has the molecular formula C29H33Cl3N6O4 and a molecular weight of 635.98 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride.

Molecular Properties

• Compound Name: 2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride
• PubChem CID: 19032449
• Molecular Formula: C29H33Cl3N6O4
• Molecular Weight: 635.98 g/mol
• Exact Mass: 634.16
• IUPAC Name: 2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride
• SMILES: CCC(C(=O)c1ccc(Cl)cc1)n1ncn(-c2ccc(N3CCN(c4ccc(OC)c(OC)c4)CC3)nc2)c1=O.Cl.Cl
• InChI: InChI=1S/C29H31ClN6O4.2ClH/c1-4-24(28(37)20-5-7-21(30)8-6-20)36-29(38)35(19-32-36)23-10-12-27(31-18-23)34-15-13-33(14-16-34)22-9-11-25(39-2)26(17-22)40-3;;/h5-12,17-19,24H,4,13-16H2,1-3H3;2*1H
• InChIKey: XCNGNMMHUAYURV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 94.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.98
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride?

The IUPAC name of 2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride (CID 19032449) is 2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride.

What is the SMILES notation for 2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride?

The canonical SMILES for 2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride is CCC(C(=O)c1ccc(Cl)cc1)n1ncn(-c2ccc(N3CCN(c4ccc(OC)c(OC)c4)CC3)nc2)c1=O.Cl.Cl.

What is the InChIKey of 2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride?

The InChIKey is XCNGNMMHUAYURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O4.2ClH/c1-4-24(28(37)20-5-7-21(30)8-6-20)36-29(38)35(19-32-36)23-10-12-27(31-18-23)34-15-13-33(14-16-34)22-9-11-25(39-2)26(17-22)40-3;;/h5-12,17-19,24H,4,13-16H2,1-3H3;2*1H.

What are the key properties of 2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride?

2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride has a molecular weight of 635.98 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorophenyl)-1-oxobutan-2-yl]-4-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one;dihydrochloride is sourced from PubChem (CID 19032449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).