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

C20H21N5O3S — CID 8670337

IUPAC2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C)n(N)c2=O)cc1
InChIInChI=1S/C20H21N5O3S/c1-13-5-3-4-6-16(13)22-18(26)12-29-20-24-23-17(19(27)25(20)21)11-14-7-9-15(28-2)10-8-14/h3-10H,11-12,21H2,1-2H3,(H,22,26)
InChIKeyJSYJTSSIAKYDRR-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.99
Rot. Bonds7

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

2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 8670337) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID8670337
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C)n(N)c2=O)cc1
InChIInChI=1S/C20H21N5O3S/c1-13-5-3-4-6-16(13)22-18(26)12-29-20-24-23-17(19(27)25(20)21)11-14-7-9-15(28-2)10-8-14/h3-10H,11-12,21H2,1-2H3,(H,22,26)
InChIKeyJSYJTSSIAKYDRR-UHFFFAOYSA-N
XLogP1.99
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.99
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-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 8670337) is 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C)n(N)c2=O)cc1.
What is the InChIKey of 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is JSYJTSSIAKYDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13-5-3-4-6-16(13)22-18(26)12-29-20-24-23-17(19(27)25(20)21)11-14-7-9-15(28-2)10-8-14/h3-10H,11-12,21H2,1-2H3,(H,22,26).
What are the key properties of 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 411.49 g/mol, XLogP of 1.99, 7 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-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 8670337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).