N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

C15H17ClN4O3 — CID 53088619

IUPACN-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCCCNC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C15H17ClN4O3/c1-3-4-9-17-13(21)12-14(22)19(2)15(23)20(18-12)11-7-5-10(16)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,17,21)
InChIKeySZBVVDYCUWKHCN-UHFFFAOYSA-N
MW336.78 g/mol
LogP1.11
Rot. Bonds5

About N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 53088619) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID53088619
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC NameN-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCCCNC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C15H17ClN4O3/c1-3-4-9-17-13(21)12-14(22)19(2)15(23)20(18-12)11-7-5-10(16)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,17,21)
InChIKeySZBVVDYCUWKHCN-UHFFFAOYSA-N
XLogP1.11
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53088667
2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53088631
N-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53008425
1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide
CID 71583524
N-butan-2-yl-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53088701
2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53088661
2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004134
N-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93158946
6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53088627
4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 22578664
4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide
CID 7779349
1-(4-chlorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 175940948

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 53088619) is N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is CCCCNC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(C)c1=O.
What is the InChIKey of N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is SZBVVDYCUWKHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-3-4-9-17-13(21)12-14(22)19(2)15(23)20(18-12)11-7-5-10(16)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,17,21).
What are the key properties of N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 336.78 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 53088619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).