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

C13H14N4O4S — CID 56687343

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C13H14N4O4S/c1-7(22-12-11(19)15-13(20)17-16-12)10(18)14-8-4-3-5-9(6-8)21-2/h3-7H,1-2H3,(H,14,18)(H2,15,17,19,20)
InChIKeyJSQSHVXIKUDBNR-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.59
Rot. Bonds5

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide (PubChem CID 56687343) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
PubChem CID56687343
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C13H14N4O4S/c1-7(22-12-11(19)15-13(20)17-16-12)10(18)14-8-4-3-5-9(6-8)21-2/h3-7H,1-2H3,(H,14,18)(H2,15,17,19,20)
InChIKeyJSQSHVXIKUDBNR-UHFFFAOYSA-N
XLogP0.59
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide with MolForge

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Related Compounds

methyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate
CID 110377344
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
CID 110511008
(2S)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26649421
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 3411491
(2R)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 40552281
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 136684584
N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136684166
N-(3-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2942646
(2S)-2-(2-fluorophenyl)sulfanyl-N-(3-methoxyphenyl)propanamide
CID 9034173
N-(3-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136683993
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316292
2-hydroxy-N-(3-methoxyphenyl)propanamide
CID 82125804

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide (CID 56687343) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide is COc1cccc(NC(=O)C(C)Sc2n[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide?
The InChIKey is JSQSHVXIKUDBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-7(22-12-11(19)15-13(20)17-16-12)10(18)14-8-4-3-5-9(6-8)21-2/h3-7H,1-2H3,(H,14,18)(H2,15,17,19,20).
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide has a molecular weight of 322.35 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 56687343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).