1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone

C20H25Cl2FN6O4 — CID 123774660

IUPAC1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone
SMILESCOCCOCCOCC(=O)N1CCN(c2nnc(-c3cc(F)cc(Cl)c3Cl)c(N)n2)CC1
InChIInChI=1S/C20H25Cl2FN6O4/c1-31-6-7-32-8-9-33-12-16(30)28-2-4-29(5-3-28)20-25-19(24)18(26-27-20)14-10-13(23)11-15(21)17(14)22/h10-11H,2-9,12H2,1H3,(H2,24,25,27)
InChIKeyPZQZMOCDFJMFHD-UHFFFAOYSA-N
MW503.36 g/mol
LogP1.89
Rot. Bonds10

About 1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone

1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone (PubChem CID 123774660) has the molecular formula C20H25Cl2FN6O4 and a molecular weight of 503.36 g/mol. Its IUPAC name is 1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone.

Molecular Properties

Compound Name1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone
PubChem CID123774660
Molecular FormulaC20H25Cl2FN6O4
Molecular Weight503.36 g/mol
Exact Mass502.13
IUPAC Name1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone
SMILESCOCCOCCOCC(=O)N1CCN(c2nnc(-c3cc(F)cc(Cl)c3Cl)c(N)n2)CC1
InChIInChI=1S/C20H25Cl2FN6O4/c1-31-6-7-32-8-9-33-12-16(30)28-2-4-29(5-3-28)20-25-19(24)18(26-27-20)14-10-13(23)11-15(21)17(14)22/h10-11H,2-9,12H2,1H3,(H2,24,25,27)
InChIKeyPZQZMOCDFJMFHD-UHFFFAOYSA-N
XLogP1.89
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone?
The IUPAC name of 1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone (CID 123774660) is 1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone.
What is the SMILES notation for 1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone?
The canonical SMILES for 1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone is COCCOCCOCC(=O)N1CCN(c2nnc(-c3cc(F)cc(Cl)c3Cl)c(N)n2)CC1.
What is the InChIKey of 1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone?
The InChIKey is PZQZMOCDFJMFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2FN6O4/c1-31-6-7-32-8-9-33-12-16(30)28-2-4-29(5-3-28)20-25-19(24)18(26-27-20)14-10-13(23)11-15(21)17(14)22/h10-11H,2-9,12H2,1H3,(H2,24,25,27).
What are the key properties of 1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone?
1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone has a molecular weight of 503.36 g/mol, XLogP of 1.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone is sourced from PubChem (CID 123774660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).