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

C13H13N5O4S — CID 2049754

IUPAC2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n(N)c1=O
InChIInChI=1S/C13H13N5O4S/c1-7-12(20)18(14)13(17-16-7)23-5-11(19)15-8-2-3-9-10(4-8)22-6-21-9/h2-4H,5-6,14H2,1H3,(H,15,19)
InChIKeyZGKWQVWDBKAKCD-UHFFFAOYSA-N
MW335.35 g/mol
LogP0.12
Rot. Bonds4

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

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 2049754) has the molecular formula C13H13N5O4S and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID2049754
Molecular FormulaC13H13N5O4S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n(N)c1=O
InChIInChI=1S/C13H13N5O4S/c1-7-12(20)18(14)13(17-16-7)23-5-11(19)15-8-2-3-9-10(4-8)22-6-21-9/h2-4H,5-6,14H2,1H3,(H,15,19)
InChIKeyZGKWQVWDBKAKCD-UHFFFAOYSA-N
XLogP0.12
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 2049754) is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n(N)c1=O.
What is the InChIKey of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is ZGKWQVWDBKAKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4S/c1-7-12(20)18(14)13(17-16-7)23-5-11(19)15-8-2-3-9-10(4-8)22-6-21-9/h2-4H,5-6,14H2,1H3,(H,15,19).
What are the key properties of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 335.35 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 2049754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).