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

C19H11ClFN5O2 — CID 21288246

IUPAC2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1C(C#N)c1ccc(F)cc1
InChIInChI=1S/C19H11ClFN5O2/c1-10-6-13(26-19(28)24-18(27)16(9-23)25-26)7-15(20)17(10)14(8-22)11-2-4-12(21)5-3-11/h2-7,14H,1H3,(H,24,27,28)
InChIKeyVTZKEEQXPIMWGW-UHFFFAOYSA-N
MW395.78 g/mol
LogP2.55
Rot. Bonds3

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

2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 21288246) has the molecular formula C19H11ClFN5O2 and a molecular weight of 395.78 g/mol. Its IUPAC name is 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID21288246
Molecular FormulaC19H11ClFN5O2
Molecular Weight395.78 g/mol
Exact Mass395.06
IUPAC Name2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1C(C#N)c1ccc(F)cc1
InChIInChI=1S/C19H11ClFN5O2/c1-10-6-13(26-19(28)24-18(27)16(9-23)25-26)7-15(20)17(10)14(8-22)11-2-4-12(21)5-3-11/h2-7,14H,1H3,(H,24,27,28)
InChIKeyVTZKEEQXPIMWGW-UHFFFAOYSA-N
XLogP2.55
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.78
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 21288246) is 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1C(C#N)c1ccc(F)cc1.
What is the InChIKey of 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is VTZKEEQXPIMWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFN5O2/c1-10-6-13(26-19(28)24-18(27)16(9-23)25-26)7-15(20)17(10)14(8-22)11-2-4-12(21)5-3-11/h2-7,14H,1H3,(H,24,27,28).
What are the key properties of 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 395.78 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[cyano-(4-fluorophenyl)methyl]-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 21288246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).