2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C20H11Cl2N5O5 — CID 167274111

IUPAC2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccco4)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C20H11Cl2N5O5/c21-14-6-11(27-20(30)24-19(29)16(8-23)25-27)7-15(22)18(14)32-13-3-4-17(28)26(10-13)9-12-2-1-5-31-12/h1-7,10H,9H2,(H,24,29,30)
InChIKeyODPHUQNLNXQHSX-UHFFFAOYSA-N
MW472.24 g/mol
LogP2.69
Rot. Bonds5

About 2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167274111) has the molecular formula C20H11Cl2N5O5 and a molecular weight of 472.24 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167274111
Molecular FormulaC20H11Cl2N5O5
Molecular Weight472.24 g/mol
Exact Mass471.01
IUPAC Name2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccco4)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C20H11Cl2N5O5/c21-14-6-11(27-20(30)24-19(29)16(8-23)25-27)7-15(22)18(14)32-13-3-4-17(28)26(10-13)9-12-2-1-5-31-12/h1-7,10H,9H2,(H,24,29,30)
InChIKeyODPHUQNLNXQHSX-UHFFFAOYSA-N
XLogP2.69
TPSA135.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167274111) is 2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccco4)c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is ODPHUQNLNXQHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N5O5/c21-14-6-11(27-20(30)24-19(29)16(8-23)25-27)7-15(22)18(14)32-13-3-4-17(28)26(10-13)9-12-2-1-5-31-12/h1-7,10H,9H2,(H,24,29,30).
What are the key properties of 2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 472.24 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167274111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).