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

C14H17N5O3S — CID 853536

IUPAC2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1
InChIInChI=1S/C14H17N5O3S/c1-3-22-11-6-4-10(5-7-11)16-12(20)8-23-14-18-17-9(2)13(21)19(14)15/h4-7H,3,8,15H2,1-2H3,(H,16,20)
InChIKeyVPLILZAADUWWDC-UHFFFAOYSA-N
MW335.39 g/mol
LogP0.79
Rot. Bonds6

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

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 853536) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID853536
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1
InChIInChI=1S/C14H17N5O3S/c1-3-22-11-6-4-10(5-7-11)16-12(20)8-23-14-18-17-9(2)13(21)19(14)15/h4-7H,3,8,15H2,1-2H3,(H,16,20)
InChIKeyVPLILZAADUWWDC-UHFFFAOYSA-N
XLogP0.79
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 853536) is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1.
What is the InChIKey of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is VPLILZAADUWWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-3-22-11-6-4-10(5-7-11)16-12(20)8-23-14-18-17-9(2)13(21)19(14)15/h4-7H,3,8,15H2,1-2H3,(H,16,20).
What are the key properties of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 335.39 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 853536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).