2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C20H16Cl2N6O4 — CID 167126281

IUPAC2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3cc(CC4CCCC4)c(=O)[nH]n3)cc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C20H16Cl2N6O4/c21-12-8-16(13(22)7-15(12)28-20(31)24-19(30)14(9-23)27-28)32-17-6-11(18(29)26-25-17)5-10-3-1-2-4-10/h6-8,10H,1-5H2,(H,26,29)(H,24,30,31)
InChIKeyUNHFFLJJCCGCHR-UHFFFAOYSA-N
MW475.29 g/mol
LogP2.71
Rot. Bonds5

About 2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167126281) has the molecular formula C20H16Cl2N6O4 and a molecular weight of 475.29 g/mol. Its IUPAC name is 2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167126281
Molecular FormulaC20H16Cl2N6O4
Molecular Weight475.29 g/mol
Exact Mass474.06
IUPAC Name2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3cc(CC4CCCC4)c(=O)[nH]n3)cc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C20H16Cl2N6O4/c21-12-8-16(13(22)7-15(12)28-20(31)24-19(30)14(9-23)27-28)32-17-6-11(18(29)26-25-17)5-10-3-1-2-4-10/h6-8,10H,1-5H2,(H,26,29)(H,24,30,31)
InChIKeyUNHFFLJJCCGCHR-UHFFFAOYSA-N
XLogP2.71
TPSA146.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167126281) is 2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3cc(CC4CCCC4)c(=O)[nH]n3)cc2Cl)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is UNHFFLJJCCGCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6O4/c21-12-8-16(13(22)7-15(12)28-20(31)24-19(30)14(9-23)27-28)32-17-6-11(18(29)26-25-17)5-10-3-1-2-4-10/h6-8,10H,1-5H2,(H,26,29)(H,24,30,31).
What are the key properties of 2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 475.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dichloro-4-[[5-(cyclopentylmethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167126281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).