4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol

C18H24Cl2N4O4 — CID 147018459

IUPAC4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol
SMILESCOCCOCCOCC(O)CCc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C18H24Cl2N4O4/c1-26-7-8-27-9-10-28-11-12(25)5-6-15-22-18(21)17(24-23-15)13-3-2-4-14(19)16(13)20/h2-4,12,25H,5-11H2,1H3,(H2,21,22,23)
InChIKeyAVFVOCYJNVIYLE-UHFFFAOYSA-N
MW431.32 g/mol
LogP2.40
Rot. Bonds12

About 4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol

4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol (PubChem CID 147018459) has the molecular formula C18H24Cl2N4O4 and a molecular weight of 431.32 g/mol. Its IUPAC name is 4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol.

Molecular Properties

Compound Name4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol
PubChem CID147018459
Molecular FormulaC18H24Cl2N4O4
Molecular Weight431.32 g/mol
Exact Mass430.12
IUPAC Name4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol
SMILESCOCCOCCOCC(O)CCc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C18H24Cl2N4O4/c1-26-7-8-27-9-10-28-11-12(25)5-6-15-22-18(21)17(24-23-15)13-3-2-4-14(19)16(13)20/h2-4,12,25H,5-11H2,1H3,(H2,21,22,23)
InChIKeyAVFVOCYJNVIYLE-UHFFFAOYSA-N
XLogP2.40
TPSA112.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol?
The IUPAC name of 4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol (CID 147018459) is 4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol.
What is the SMILES notation for 4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol?
The canonical SMILES for 4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol is COCCOCCOCC(O)CCc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol?
The InChIKey is AVFVOCYJNVIYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N4O4/c1-26-7-8-27-9-10-28-11-12(25)5-6-15-22-18(21)17(24-23-15)13-3-2-4-14(19)16(13)20/h2-4,12,25H,5-11H2,1H3,(H2,21,22,23).
What are the key properties of 4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol?
4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol has a molecular weight of 431.32 g/mol, XLogP of 2.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol is sourced from PubChem (CID 147018459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).