2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C18H8Cl2FN5O2 — CID 21288299

IUPAC2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(C(C#N)c3ccc(F)cc3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H8Cl2FN5O2/c19-13-5-11(26-18(28)24-17(27)15(8-23)25-26)6-14(20)16(13)12(7-22)9-1-3-10(21)4-2-9/h1-6,12H,(H,24,27,28)
InChIKeyOBKRKLJNMWUMOJ-UHFFFAOYSA-N
MW416.20 g/mol
LogP2.89
Rot. Bonds3

About 2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 21288299) has the molecular formula C18H8Cl2FN5O2 and a molecular weight of 416.20 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID21288299
Molecular FormulaC18H8Cl2FN5O2
Molecular Weight416.20 g/mol
Exact Mass415.00
IUPAC Name2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(C(C#N)c3ccc(F)cc3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H8Cl2FN5O2/c19-13-5-11(26-18(28)24-17(27)15(8-23)25-26)6-14(20)16(13)12(7-22)9-1-3-10(21)4-2-9/h1-6,12H,(H,24,27,28)
InChIKeyOBKRKLJNMWUMOJ-UHFFFAOYSA-N
XLogP2.89
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.20
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 21288299) is 2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(C(C#N)c3ccc(F)cc3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is OBKRKLJNMWUMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2FN5O2/c19-13-5-11(26-18(28)24-17(27)15(8-23)25-26)6-14(20)16(13)12(7-22)9-1-3-10(21)4-2-9/h1-6,12H,(H,24,27,28).
What are the key properties of 2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 416.20 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[cyano-(4-fluorophenyl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 21288299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).