N-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

C13H12N4O4S — CID 135461545

IUPACN-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]c1=O
InChIInChI=1S/C13H12N4O4S/c1-7-12(19)15-13(17-16-7)22-5-11(18)14-8-2-3-9-10(4-8)21-6-20-9/h2-4H,5-6H2,1H3,(H,14,18)(H,15,17,19)
InChIKeyPLNVQKADEZXCCZ-UHFFFAOYSA-N
MW320.33 g/mol
LogP0.93
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 135461545) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID135461545
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]c1=O
InChIInChI=1S/C13H12N4O4S/c1-7-12(19)15-13(17-16-7)22-5-11(18)14-8-2-3-9-10(4-8)21-6-20-9/h2-4H,5-6H2,1H3,(H,14,18)(H,15,17,19)
InChIKeyPLNVQKADEZXCCZ-UHFFFAOYSA-N
XLogP0.93
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2H-1,3-Benzodioxol-5-yl)acetamide
CID 98688
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 2049754
2-((4-amino-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide
CID 7196788
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 16303108
2,5-dioxo-1-phenylpyrrolidin-3-yl N'-1,3-benzodioxol-5-yl-N-methylcarbamimidothioate
CID 652180
N-Benzo[1,3]dioxol-5-yl-2-(5-ethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 1080104
N-(1,3-benzodioxol-5-yl)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2058790
N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide
CID 2325736
(2Z)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 2882683
(E)-N-(benzo[d][1,3]dioxol-5-yl)-2-(3-ethyl-2-(ethylimino)-4-oxothiazolidin-5-yl)acetamide
CID 3157888
N-(1,3-benzodioxol-5-yl)-5-oxo-2,3-dihydrothiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3241234
N-(1,3-benzodioxol-5-yl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4066411

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 135461545) is N-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is PLNVQKADEZXCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-7-12(19)15-13(17-16-7)22-5-11(18)14-8-2-3-9-10(4-8)21-6-20-9/h2-4H,5-6H2,1H3,(H,14,18)(H,15,17,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 320.33 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135461545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).