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

C15H17FN4O3 — CID 53088701

IUPACN-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCC(C)NC(=O)c1nn(-c2ccc(F)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C15H17FN4O3/c1-4-9(2)17-13(21)12-14(22)19(3)15(23)20(18-12)11-7-5-10(16)6-8-11/h5-9H,4H2,1-3H3,(H,17,21)
InChIKeyDKNTWZNJALBFHG-UHFFFAOYSA-N
MW320.32 g/mol
LogP0.60
Rot. Bonds4

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

N-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 53088701) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is N-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID53088701
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC NameN-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCC(C)NC(=O)c1nn(-c2ccc(F)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C15H17FN4O3/c1-4-9(2)17-13(21)12-14(22)19(3)15(23)20(18-12)11-7-5-10(16)6-8-11/h5-9H,4H2,1-3H3,(H,17,21)
InChIKeyDKNTWZNJALBFHG-UHFFFAOYSA-N
XLogP0.60
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 53088701) is N-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is CCC(C)NC(=O)c1nn(-c2ccc(F)cc2)c(=O)n(C)c1=O.
What is the InChIKey of N-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is DKNTWZNJALBFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-4-9(2)17-13(21)12-14(22)19(3)15(23)20(18-12)11-7-5-10(16)6-8-11/h5-9H,4H2,1-3H3,(H,17,21).
What are the key properties of N-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
N-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 320.32 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 53088701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).