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

C18H13Cl2N5O4 — CID 149014837

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-ethynyl-1,2,4-triazine-3,5-dione
SMILESC#Cc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H13Cl2N5O4/c1-4-13-17(27)21-18(28)25(24-13)9-5-11(19)15(12(20)6-9)29-14-7-10(8(2)3)16(26)23-22-14/h1,5-8H,2-3H3,(H,23,26)(H,21,27,28)
InChIKeyQCIHRHXQTADCLN-UHFFFAOYSA-N
MW434.24 g/mol
LogP2.21
Rot. Bonds4

About 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-ethynyl-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-ethynyl-1,2,4-triazine-3,5-dione (PubChem CID 149014837) has the molecular formula C18H13Cl2N5O4 and a molecular weight of 434.24 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-ethynyl-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-ethynyl-1,2,4-triazine-3,5-dione
PubChem CID149014837
Molecular FormulaC18H13Cl2N5O4
Molecular Weight434.24 g/mol
Exact Mass433.03
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-ethynyl-1,2,4-triazine-3,5-dione
SMILESC#Cc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H13Cl2N5O4/c1-4-13-17(27)21-18(28)25(24-13)9-5-11(19)15(12(20)6-9)29-14-7-10(8(2)3)16(26)23-22-14/h1,5-8H,2-3H3,(H,23,26)(H,21,27,28)
InChIKeyQCIHRHXQTADCLN-UHFFFAOYSA-N
XLogP2.21
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-ethynyl-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-ethynyl-1,2,4-triazine-3,5-dione (CID 149014837) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-ethynyl-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-ethynyl-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-ethynyl-1,2,4-triazine-3,5-dione is C#Cc1nn(-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-ethynyl-1,2,4-triazine-3,5-dione?
The InChIKey is QCIHRHXQTADCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5O4/c1-4-13-17(27)21-18(28)25(24-13)9-5-11(19)15(12(20)6-9)29-14-7-10(8(2)3)16(26)23-22-14/h1,5-8H,2-3H3,(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-ethynyl-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-ethynyl-1,2,4-triazine-3,5-dione has a molecular weight of 434.24 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-ethynyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 149014837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).