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

C18H17Cl2N5O5 — CID 155268505

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methoxymethyl)-1,2,4-triazine-3,5-dione
SMILESCOCc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H17Cl2N5O5/c1-8(2)10-6-14(22-23-16(10)26)30-15-11(19)4-9(5-12(15)20)25-18(28)21-17(27)13(24-25)7-29-3/h4-6,8H,7H2,1-3H3,(H,23,26)(H,21,27,28)
InChIKeyFMFUMKJUCACHRH-UHFFFAOYSA-N
MW454.27 g/mol
LogP2.37
Rot. Bonds6

About 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methoxymethyl)-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-(methoxymethyl)-1,2,4-triazine-3,5-dione (PubChem CID 155268505) has the molecular formula C18H17Cl2N5O5 and a molecular weight of 454.27 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methoxymethyl)-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-(methoxymethyl)-1,2,4-triazine-3,5-dione
PubChem CID155268505
Molecular FormulaC18H17Cl2N5O5
Molecular Weight454.27 g/mol
Exact Mass453.06
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methoxymethyl)-1,2,4-triazine-3,5-dione
SMILESCOCc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H17Cl2N5O5/c1-8(2)10-6-14(22-23-16(10)26)30-15-11(19)4-9(5-12(15)20)25-18(28)21-17(27)13(24-25)7-29-3/h4-6,8H,7H2,1-3H3,(H,23,26)(H,21,27,28)
InChIKeyFMFUMKJUCACHRH-UHFFFAOYSA-N
XLogP2.37
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(methoxymethyl)-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-(methoxymethyl)-1,2,4-triazine-3,5-dione (CID 155268505) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1,2,4-triazine-3,5-dione is COCc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[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-(methoxymethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is FMFUMKJUCACHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O5/c1-8(2)10-6-14(22-23-16(10)26)30-15-11(19)4-9(5-12(15)20)25-18(28)21-17(27)13(24-25)7-29-3/h4-6,8H,7H2,1-3H3,(H,23,26)(H,21,27,28).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methoxymethyl)-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-(methoxymethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 454.27 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(methoxymethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155268505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).