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

C14H15N5O4S — CID 2110649

IUPAC2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESCc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n(N)c1=O
InChIInChI=1S/C14H15N5O4S/c1-8-13(21)19(15)14(18-17-8)24-6-12(20)16-5-9-2-3-10-11(4-9)23-7-22-10/h2-4H,5-7,15H2,1H3,(H,16,20)
InChIKeyTZHSPFHIJLWKNX-UHFFFAOYSA-N
MW349.37 g/mol
LogP-0.20
Rot. Bonds5

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

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 2110649) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 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-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID2110649
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESCc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n(N)c1=O
InChIInChI=1S/C14H15N5O4S/c1-8-13(21)19(15)14(18-17-8)24-6-12(20)16-5-9-2-3-10-11(4-9)23-7-22-10/h2-4H,5-7,15H2,1H3,(H,16,20)
InChIKeyTZHSPFHIJLWKNX-UHFFFAOYSA-N
XLogP-0.20
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 5-0.20
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-ylmethyl)acetamide?
The IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 2110649) is 2-[(4-amino-6-methyl-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-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is Cc1nnc(SCC(=O)NCc2ccc3c(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-ylmethyl)acetamide?
The InChIKey is TZHSPFHIJLWKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4S/c1-8-13(21)19(15)14(18-17-8)24-6-12(20)16-5-9-2-3-10-11(4-9)23-7-22-10/h2-4H,5-7,15H2,1H3,(H,16,20).
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-ylmethyl)acetamide?
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 349.37 g/mol, XLogP of -0.20, 5 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-ylmethyl)acetamide is sourced from PubChem (CID 2110649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).