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

C20H21N5O3S — CID 18580786

IUPAC2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1
InChIInChI=1S/C20H21N5O3S/c1-2-28-16-10-8-15(9-11-16)22-18(26)13-29-20-24-23-17(19(27)25(20)21)12-14-6-4-3-5-7-14/h3-11H,2,12-13,21H2,1H3,(H,22,26)
InChIKeyFBYKAPPRFABYRM-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.07
Rot. Bonds8

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

2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 18580786) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID18580786
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1
InChIInChI=1S/C20H21N5O3S/c1-2-28-16-10-8-15(9-11-16)22-18(26)13-29-20-24-23-17(19(27)25(20)21)12-14-6-4-3-5-7-14/h3-11H,2,12-13,21H2,1H3,(H,22,26)
InChIKeyFBYKAPPRFABYRM-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

Analyze 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)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-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 18580786) is 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1.
What is the InChIKey of 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is FBYKAPPRFABYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-2-28-16-10-8-15(9-11-16)22-18(26)13-29-20-24-23-17(19(27)25(20)21)12-14-6-4-3-5-7-14/h3-11H,2,12-13,21H2,1H3,(H,22,26).
What are the key properties of 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide 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-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 18580786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).