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

C13H13N5O4S — CID 7196818

IUPAC2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESNn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nncc1=O
InChIInChI=1S/C13H13N5O4S/c14-18-12(20)5-16-17-13(18)23-6-11(19)15-4-8-1-2-9-10(3-8)22-7-21-9/h1-3,5H,4,6-7,14H2,(H,15,19)
InChIKeyXPEZYJXVRQWTKQ-UHFFFAOYSA-N
MW335.35 g/mol
LogP-0.51
Rot. Bonds5

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

2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 7196818) has the molecular formula C13H13N5O4S and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID7196818
Molecular FormulaC13H13N5O4S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESNn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nncc1=O
InChIInChI=1S/C13H13N5O4S/c14-18-12(20)5-16-17-13(18)23-6-11(19)15-4-8-1-2-9-10(3-8)22-7-21-9/h1-3,5H,4,6-7,14H2,(H,15,19)
InChIKeyXPEZYJXVRQWTKQ-UHFFFAOYSA-N
XLogP-0.51
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-ylmethyl)acetamide?
The IUPAC name of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 7196818) is 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is Nn1c(SCC(=O)NCc2ccc3c(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-ylmethyl)acetamide?
The InChIKey is XPEZYJXVRQWTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4S/c14-18-12(20)5-16-17-13(18)23-6-11(19)15-4-8-1-2-9-10(3-8)22-7-21-9/h1-3,5H,4,6-7,14H2,(H,15,19).
What are the key properties of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 335.35 g/mol, XLogP of -0.51, 5 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-ylmethyl)acetamide is sourced from PubChem (CID 7196818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).