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

C20H20ClN5O3 — CID 59139857

IUPACN-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2nc(N(C)C)c(=O)n(Cc3ccc(Cl)cc3)c2=O)c1
InChIInChI=1S/C20H20ClN5O3/c1-13(27)22-16-5-4-6-17(11-16)26-20(29)25(19(28)18(23-26)24(2)3)12-14-7-9-15(21)10-8-14/h4-11H,12H2,1-3H3,(H,22,27)
InChIKeyLSFPWWJNMHAMNL-UHFFFAOYSA-N
MW413.87 g/mol
LogP2.12
Rot. Bonds5

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

N-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide (PubChem CID 59139857) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is N-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
PubChem CID59139857
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC NameN-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2nc(N(C)C)c(=O)n(Cc3ccc(Cl)cc3)c2=O)c1
InChIInChI=1S/C20H20ClN5O3/c1-13(27)22-16-5-4-6-17(11-16)26-20(29)25(19(28)18(23-26)24(2)3)12-14-7-9-15(21)10-8-14/h4-11H,12H2,1-3H3,(H,22,27)
InChIKeyLSFPWWJNMHAMNL-UHFFFAOYSA-N
XLogP2.12
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide with MolForge

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Related Compounds

N-[3-[6-methyl-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25107086
N-[3-[6-methyl-3,5-dioxo-4-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25106994
N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25106131
N-[3-[6-methoxy-3,5-dioxo-4-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide
CID 59139847
N-[3-[4-[(4-fluoro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25107438
N-[3-[4-[(3,5-difluoro-4-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68701726
N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68700860
N-[3-[6-methoxy-4-[(2-methylindazol-5-yl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25106293
methyl 4-[[2-(3-acetamidophenyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]benzoate
CID 25106809
N-[3-[4-(naphthalen-2-ylmethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25106722
methyl 2-(5-acetamido-2-hydroxyphenyl)-4-[(4-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 68813214
4-[(4-chlorophenyl)methyl]-6-methyl-2-phenyl-1,2,4-triazine-3,5-dione
CID 25106995

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide (CID 59139857) is N-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2nc(N(C)C)c(=O)n(Cc3ccc(Cl)cc3)c2=O)c1.
What is the InChIKey of N-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The InChIKey is LSFPWWJNMHAMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-13(27)22-16-5-4-6-17(11-16)26-20(29)25(19(28)18(23-26)24(2)3)12-14-7-9-15(21)10-8-14/h4-11H,12H2,1-3H3,(H,22,27).
What are the key properties of N-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
N-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide has a molecular weight of 413.87 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 59139857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).