2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C17H11Cl2N9O3 — CID 147695378

IUPAC2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)c1c(=O)[nH]nc2c1nnn2-c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C17H11Cl2N9O3/c1-6(2)11-12-14(23-24-16(11)30)28(26-22-12)13-8(18)3-7(4-9(13)19)27-17(31)21-15(29)10(5-20)25-27/h3-4,6H,1-2H3,(H,24,30)(H,21,29,31)
InChIKeyGRUHOHKPBXKRSW-UHFFFAOYSA-N
MW460.24 g/mol
LogP1.04
Rot. Bonds3

About 2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 147695378) has the molecular formula C17H11Cl2N9O3 and a molecular weight of 460.24 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID147695378
Molecular FormulaC17H11Cl2N9O3
Molecular Weight460.24 g/mol
Exact Mass459.04
IUPAC Name2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)c1c(=O)[nH]nc2c1nnn2-c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C17H11Cl2N9O3/c1-6(2)11-12-14(23-24-16(11)30)28(26-22-12)13-8(18)3-7(4-9(13)19)27-17(31)21-15(29)10(5-20)25-27/h3-4,6H,1-2H3,(H,24,30)(H,21,29,31)
InChIKeyGRUHOHKPBXKRSW-UHFFFAOYSA-N
XLogP1.04
TPSA168.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 147695378) is 2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(C)c1c(=O)[nH]nc2c1nnn2-c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of 2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is GRUHOHKPBXKRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N9O3/c1-6(2)11-12-14(23-24-16(11)30)28(26-22-12)13-8(18)3-7(4-9(13)19)27-17(31)21-15(29)10(5-20)25-27/h3-4,6H,1-2H3,(H,24,30)(H,21,29,31).
What are the key properties of 2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 460.24 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(6-oxo-7-propan-2-yl-5H-triazolo[4,5-c]pyridazin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 147695378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).