N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide

C21H19N5O5 — CID 68700860

IUPACN-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCOc1cc(Cn2c(=O)c(OC)nn(-c3cccc(NC(C)=O)c3)c2=O)ccc1C#N
InChIInChI=1S/C21H19N5O5/c1-13(27)23-16-5-4-6-17(10-16)26-21(29)25(20(28)19(24-26)31-3)12-14-7-8-15(11-22)18(9-14)30-2/h4-10H,12H2,1-3H3,(H,23,27)
InChIKeyCAYGCLUCEVDDST-UHFFFAOYSA-N
MW421.41 g/mol
LogP1.29
Rot. Bonds6

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

N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide (PubChem CID 68700860) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
PubChem CID68700860
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC NameN-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCOc1cc(Cn2c(=O)c(OC)nn(-c3cccc(NC(C)=O)c3)c2=O)ccc1C#N
InChIInChI=1S/C21H19N5O5/c1-13(27)23-16-5-4-6-17(10-16)26-21(29)25(20(28)19(24-26)31-3)12-14-7-8-15(11-22)18(9-14)30-2/h4-10H,12H2,1-3H3,(H,23,27)
InChIKeyCAYGCLUCEVDDST-UHFFFAOYSA-N
XLogP1.29
TPSA128.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide (CID 68700860) is N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide is COc1cc(Cn2c(=O)c(OC)nn(-c3cccc(NC(C)=O)c3)c2=O)ccc1C#N.
What is the InChIKey of N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The InChIKey is CAYGCLUCEVDDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-13(27)23-16-5-4-6-17(10-16)26-21(29)25(20(28)19(24-26)31-3)12-14-7-8-15(11-22)18(9-14)30-2/h4-10H,12H2,1-3H3,(H,23,27).
What are the key properties of N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide has a molecular weight of 421.41 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 68700860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).