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

C20H21N5O3S — CID 7387866

IUPAC2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCOc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)n(N)c2=O)cc1
InChIInChI=1S/C20H21N5O3S/c1-2-28-16-10-8-14(9-11-16)12-17-19(27)25(21)20(24-23-17)29-13-18(26)22-15-6-4-3-5-7-15/h3-11H,2,12-13,21H2,1H3,(H,22,26)
InChIKeyBFXVQFXOSLYXFD-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.07
Rot. Bonds8

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

2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 7387866) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID7387866
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCOc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)n(N)c2=O)cc1
InChIInChI=1S/C20H21N5O3S/c1-2-28-16-10-8-14(9-11-16)12-17-19(27)25(21)20(24-23-17)29-13-18(26)22-15-6-4-3-5-7-15/h3-11H,2,12-13,21H2,1H3,(H,22,26)
InChIKeyBFXVQFXOSLYXFD-UHFFFAOYSA-N
XLogP2.07
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.07
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-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide (CID 7387866) is 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide is CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)n(N)c2=O)cc1.
What is the InChIKey of 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is BFXVQFXOSLYXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-2-28-16-10-8-14(9-11-16)12-17-19(27)25(21)20(24-23-17)29-13-18(26)22-15-6-4-3-5-7-15/h3-11H,2,12-13,21H2,1H3,(H,22,26).
What are the key properties of 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 411.49 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 7387866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).