2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide

C14H16N4O3S — CID 110377342

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide
SMILESCCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)Nc1ccccc1C
InChIInChI=1S/C14H16N4O3S/c1-3-10(22-13-12(20)16-14(21)18-17-13)11(19)15-9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3,(H,15,19)(H2,16,18,20,21)
InChIKeyNUKJVNDMOZHSIB-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.28
Rot. Bonds5

About 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide (PubChem CID 110377342) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide
PubChem CID110377342
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide
SMILESCCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)Nc1ccccc1C
InChIInChI=1S/C14H16N4O3S/c1-3-10(22-13-12(20)16-14(21)18-17-13)11(19)15-9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3,(H,15,19)(H2,16,18,20,21)
InChIKeyNUKJVNDMOZHSIB-UHFFFAOYSA-N
XLogP1.28
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-ethylphenyl)butanamide
CID 110377361
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 136687641
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide
CID 110377257
(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate
CID 6983950
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 53293124
2-(3-acetamidophenyl)sulfanyl-N-(2-methylphenyl)butanamide
CID 18901098
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 136686712
N-(2-methylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305121
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 23858334
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylphenyl)butanamide
CID 23772263
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylphenyl)butanamide
CID 23772262
4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293125

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide (CID 110377342) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide is CCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)Nc1ccccc1C.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide?
The InChIKey is NUKJVNDMOZHSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-3-10(22-13-12(20)16-14(21)18-17-13)11(19)15-9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3,(H,15,19)(H2,16,18,20,21).
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide has a molecular weight of 320.37 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(2-methylphenyl)butanamide is sourced from PubChem (CID 110377342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).