1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol

C21H28Cl2N6O2 — CID 118166275

About 1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol

1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol (PubChem CID 118166275) has the molecular formula C21H28Cl2N6O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is 1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol
• PubChem CID: 118166275
• Molecular Formula: C21H28Cl2N6O2
• Molecular Weight: 467.40 g/mol
• Exact Mass: 466.17
• IUPAC Name: 1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol
• SMILES: Nc1nc(N2CCN(CC(O)COCC3CCC3)CC2)nnc1-c1cccc(Cl)c1Cl
• InChI: InChI=1S/C21H28Cl2N6O2/c22-17-6-2-5-16(18(17)23)19-20(24)25-21(27-26-19)29-9-7-28(8-10-29)11-15(30)13-31-12-14-3-1-4-14/h2,5-6,14-15,30H,1,3-4,7-13H2,(H2,24,25,27)
• InChIKey: JEXYLCHTSZXHGA-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.40
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol?

The IUPAC name of 1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol (CID 118166275) is 1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol.

What is the SMILES notation for 1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol?

The canonical SMILES for 1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol is Nc1nc(N2CCN(CC(O)COCC3CCC3)CC2)nnc1-c1cccc(Cl)c1Cl.

What is the InChIKey of 1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol?

The InChIKey is JEXYLCHTSZXHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N6O2/c22-17-6-2-5-16(18(17)23)19-20(24)25-21(27-26-19)29-9-7-28(8-10-29)11-15(30)13-31-12-14-3-1-4-14/h2,5-6,14-15,30H,1,3-4,7-13H2,(H2,24,25,27).

What are the key properties of 1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol?

1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol has a molecular weight of 467.40 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-(cyclobutylmethoxy)propan-2-ol is sourced from PubChem (CID 118166275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).