4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C21H21FN4O3 — CID 46004010

IUPAC4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCC(C)NC(=O)c1nn(-c2ccc(F)cc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H21FN4O3/c1-3-14(2)23-19(27)18-20(28)25(13-15-7-5-4-6-8-15)21(29)26(24-18)17-11-9-16(22)10-12-17/h4-12,14H,3,13H2,1-2H3,(H,23,27)
InChIKeyBFCGTFIDAKOKLC-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.11
Rot. Bonds6

About 4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46004010) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46004010
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCC(C)NC(=O)c1nn(-c2ccc(F)cc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H21FN4O3/c1-3-14(2)23-19(27)18-20(28)25(13-15-7-5-4-6-8-15)21(29)26(24-18)17-11-9-16(22)10-12-17/h4-12,14H,3,13H2,1-2H3,(H,23,27)
InChIKeyBFCGTFIDAKOKLC-UHFFFAOYSA-N
XLogP2.11
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159077
4-benzyl-2-(4-fluorophenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158893
N-[(2S)-butan-2-yl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159051
4-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159035
N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004205
N-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53088701
4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 46005482
4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159027
N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159412
N-butan-2-yl-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003853
N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93158801
N-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93158946

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46004010) is 4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is CCC(C)NC(=O)c1nn(-c2ccc(F)cc2)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is BFCGTFIDAKOKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-3-14(2)23-19(27)18-20(28)25(13-15-7-5-4-6-8-15)21(29)26(24-18)17-11-9-16(22)10-12-17/h4-12,14H,3,13H2,1-2H3,(H,23,27).
What are the key properties of 4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).