6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione

C21H16Cl2N6O4 — CID 155268471

IUPAC6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCCc1cccc(-c2cc(=O)[nH]nc2Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)c1
InChIInChI=1S/C21H16Cl2N6O4/c1-2-10-4-3-5-11(6-10)13-9-16(30)26-27-20(13)33-17-14(22)7-12(8-15(17)23)29-21(32)25-19(31)18(24)28-29/h3-9H,2H2,1H3,(H2,24,28)(H,26,30)(H,25,31,32)
InChIKeyFUSOHRDLBLBBIS-UHFFFAOYSA-N
MW487.30 g/mol
LogP2.91
Rot. Bonds5

About 6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione

6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 155268471) has the molecular formula C21H16Cl2N6O4 and a molecular weight of 487.30 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID155268471
Molecular FormulaC21H16Cl2N6O4
Molecular Weight487.30 g/mol
Exact Mass486.06
IUPAC Name6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCCc1cccc(-c2cc(=O)[nH]nc2Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)c1
InChIInChI=1S/C21H16Cl2N6O4/c1-2-10-4-3-5-11(6-10)13-9-16(30)26-27-20(13)33-17-14(22)7-12(8-15(17)23)29-21(32)25-19(31)18(24)28-29/h3-9H,2H2,1H3,(H2,24,28)(H,26,30)(H,25,31,32)
InChIKeyFUSOHRDLBLBBIS-UHFFFAOYSA-N
XLogP2.91
TPSA148.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione (CID 155268471) is 6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione is CCc1cccc(-c2cc(=O)[nH]nc2Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)c1.
What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is FUSOHRDLBLBBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6O4/c1-2-10-4-3-5-11(6-10)13-9-16(30)26-27-20(13)33-17-14(22)7-12(8-15(17)23)29-21(32)25-19(31)18(24)28-29/h3-9H,2H2,1H3,(H2,24,28)(H,26,30)(H,25,31,32).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 487.30 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-4-[[4-(3-ethylphenyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155268471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).