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

C20H17Cl2N7O4 — CID 155268503

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(Cn4ccnc4)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C20H17Cl2N7O4/c1-10(2)12-7-16(25-26-18(12)30)33-17-13(21)5-11(6-14(17)22)29-20(32)24-19(31)15(27-29)8-28-4-3-23-9-28/h3-7,9-10H,8H2,1-2H3,(H,26,30)(H,24,31,32)
InChIKeyVUSGFMNSMCRUNS-UHFFFAOYSA-N
MW490.31 g/mol
LogP2.47
Rot. Bonds6

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

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione (PubChem CID 155268503) has the molecular formula C20H17Cl2N7O4 and a molecular weight of 490.31 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione
PubChem CID155268503
Molecular FormulaC20H17Cl2N7O4
Molecular Weight490.31 g/mol
Exact Mass489.07
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(Cn4ccnc4)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C20H17Cl2N7O4/c1-10(2)12-7-16(25-26-18(12)30)33-17-13(21)5-11(6-14(17)22)29-20(32)24-19(31)15(27-29)8-28-4-3-23-9-28/h3-7,9-10H,8H2,1-2H3,(H,26,30)(H,24,31,32)
InChIKeyVUSGFMNSMCRUNS-UHFFFAOYSA-N
XLogP2.47
TPSA140.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione (CID 155268503) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(Cn4ccnc4)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is VUSGFMNSMCRUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N7O4/c1-10(2)12-7-16(25-26-18(12)30)33-17-13(21)5-11(6-14(17)22)29-20(32)24-19(31)15(27-29)8-28-4-3-23-9-28/h3-7,9-10H,8H2,1-2H3,(H,26,30)(H,24,31,32).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 490.31 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(imidazol-1-ylmethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155268503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).