N-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide

C19H13ClFN5O3 — CID 25106548

IUPACN-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1cc(-n2nc(C#N)c(=O)n(Cc3ccc(Cl)cc3)c2=O)ccc1F
InChIInChI=1S/C19H13ClFN5O3/c1-11(27)23-16-8-14(6-7-15(16)21)26-19(29)25(18(28)17(9-22)24-26)10-12-2-4-13(20)5-3-12/h2-8H,10H2,1H3,(H,23,27)
InChIKeyQMFAQAIFFZRMIP-UHFFFAOYSA-N
MW413.80 g/mol
LogP2.07
Rot. Bonds4

About N-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide

N-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide (PubChem CID 25106548) has the molecular formula C19H13ClFN5O3 and a molecular weight of 413.80 g/mol. Its IUPAC name is N-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
PubChem CID25106548
Molecular FormulaC19H13ClFN5O3
Molecular Weight413.80 g/mol
Exact Mass413.07
IUPAC NameN-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1cc(-n2nc(C#N)c(=O)n(Cc3ccc(Cl)cc3)c2=O)ccc1F
InChIInChI=1S/C19H13ClFN5O3/c1-11(27)23-16-8-14(6-7-15(16)21)26-19(29)25(18(28)17(9-22)24-26)10-12-2-4-13(20)5-3-12/h2-8H,10H2,1H3,(H,23,27)
InChIKeyQMFAQAIFFZRMIP-UHFFFAOYSA-N
XLogP2.07
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.80
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The IUPAC name of N-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide (CID 25106548) is N-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The canonical SMILES for N-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide is CC(=O)Nc1cc(-n2nc(C#N)c(=O)n(Cc3ccc(Cl)cc3)c2=O)ccc1F.
What is the InChIKey of N-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The InChIKey is QMFAQAIFFZRMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5O3/c1-11(27)23-16-8-14(6-7-15(16)21)26-19(29)25(18(28)17(9-22)24-26)10-12-2-4-13(20)5-3-12/h2-8H,10H2,1H3,(H,23,27).
What are the key properties of N-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
N-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide has a molecular weight of 413.80 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 25106548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).