6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one

C23H15Cl2N7O3 — CID 157394854

IUPAC6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3cc(-c4ccc5ncccc5c4)c(=O)[nH]n3)c(Cl)c2)N=C1N
InChIInChI=1S/C23H15Cl2N7O3/c1-11-21(26)31-32(23(34)28-11)14-8-16(24)20(17(25)9-14)35-19-10-15(22(33)30-29-19)12-4-5-18-13(7-12)3-2-6-27-18/h2-10H,1H2,(H2,26,31)(H,28,34)(H,30,33)
InChIKeyUKILSRBDYRIYKO-UHFFFAOYSA-N
MW508.33 g/mol
LogP4.40
Rot. Bonds4

About 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one

6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one (PubChem CID 157394854) has the molecular formula C23H15Cl2N7O3 and a molecular weight of 508.33 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one
PubChem CID157394854
Molecular FormulaC23H15Cl2N7O3
Molecular Weight508.33 g/mol
Exact Mass507.06
IUPAC Name6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3cc(-c4ccc5ncccc5c4)c(=O)[nH]n3)c(Cl)c2)N=C1N
InChIInChI=1S/C23H15Cl2N7O3/c1-11-21(26)31-32(23(34)28-11)14-8-16(24)20(17(25)9-14)35-19-10-15(22(33)30-29-19)12-4-5-18-13(7-12)3-2-6-27-18/h2-10H,1H2,(H2,26,31)(H,28,34)(H,30,33)
InChIKeyUKILSRBDYRIYKO-UHFFFAOYSA-N
XLogP4.40
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.33
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one (CID 157394854) is 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one is C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(-c4ccc5ncccc5c4)c(=O)[nH]n3)c(Cl)c2)N=C1N.
What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
The InChIKey is UKILSRBDYRIYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N7O3/c1-11-21(26)31-32(23(34)28-11)14-8-16(24)20(17(25)9-14)35-19-10-15(22(33)30-29-19)12-4-5-18-13(7-12)3-2-6-27-18/h2-10H,1H2,(H2,26,31)(H,28,34)(H,30,33).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one has a molecular weight of 508.33 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-6-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one is sourced from PubChem (CID 157394854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).