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

C12H11N5O4S — CID 7196788

IUPAC2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nncc1=O
InChIInChI=1S/C12H11N5O4S/c13-17-11(19)4-14-16-12(17)22-5-10(18)15-7-1-2-8-9(3-7)21-6-20-8/h1-4H,5-6,13H2,(H,15,18)
InChIKeyAVDBYILHJWJVHU-UHFFFAOYSA-N
MW321.32 g/mol
LogP-0.19
Rot. Bonds4

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

2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 7196788) has the molecular formula C12H11N5O4S and a molecular weight of 321.32 g/mol. Its IUPAC name is 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID7196788
Molecular FormulaC12H11N5O4S
Molecular Weight321.32 g/mol
Exact Mass321.05
IUPAC Name2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nncc1=O
InChIInChI=1S/C12H11N5O4S/c13-17-11(19)4-14-16-12(17)22-5-10(18)15-7-1-2-8-9(3-7)21-6-20-8/h1-4H,5-6,13H2,(H,15,18)
InChIKeyAVDBYILHJWJVHU-UHFFFAOYSA-N
XLogP-0.19
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 7196788) is 2-[(4-amino-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-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nncc1=O.
What is the InChIKey of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is AVDBYILHJWJVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4S/c13-17-11(19)4-14-16-12(17)22-5-10(18)15-7-1-2-8-9(3-7)21-6-20-8/h1-4H,5-6,13H2,(H,15,18).
What are the key properties of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 321.32 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 7196788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).