2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile

C18H16Cl2N6O3 — CID 121380434

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile
SMILESCC(C)c1cc(Cc2c(Cl)cc(N3NC(C#N)C(=O)NC3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C18H16Cl2N6O3/c1-8(2)11-3-9(23-24-16(11)27)4-12-13(19)5-10(6-14(12)20)26-18(29)22-17(28)15(7-21)25-26/h3,5-6,8,15,25H,4H2,1-2H3,(H,24,27)(H,22,28,29)
InChIKeyYARQUHXBXRMMHI-UHFFFAOYSA-N
MW435.27 g/mol
LogP2.24
Rot. Bonds4

About 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile (PubChem CID 121380434) has the molecular formula C18H16Cl2N6O3 and a molecular weight of 435.27 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile
PubChem CID121380434
Molecular FormulaC18H16Cl2N6O3
Molecular Weight435.27 g/mol
Exact Mass434.07
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile
SMILESCC(C)c1cc(Cc2c(Cl)cc(N3NC(C#N)C(=O)NC3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C18H16Cl2N6O3/c1-8(2)11-3-9(23-24-16(11)27)4-12-13(19)5-10(6-14(12)20)26-18(29)22-17(28)15(7-21)25-26/h3,5-6,8,15,25H,4H2,1-2H3,(H,24,27)(H,22,28,29)
InChIKeyYARQUHXBXRMMHI-UHFFFAOYSA-N
XLogP2.24
TPSA130.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile (CID 121380434) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile is CC(C)c1cc(Cc2c(Cl)cc(N3NC(C#N)C(=O)NC3=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)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
The InChIKey is YARQUHXBXRMMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6O3/c1-8(2)11-3-9(23-24-16(11)27)4-12-13(19)5-10(6-14(12)20)26-18(29)22-17(28)15(7-21)25-26/h3,5-6,8,15,25H,4H2,1-2H3,(H,24,27)(H,22,28,29).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile has a molecular weight of 435.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile is sourced from PubChem (CID 121380434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).