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

C20H21N5O4S — CID 18580829

IUPAC2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1OC
InChIInChI=1S/C20H21N5O4S/c1-28-16-9-8-14(11-17(16)29-2)22-18(26)12-30-20-24-23-15(19(27)25(20)21)10-13-6-4-3-5-7-13/h3-9,11H,10,12,21H2,1-2H3,(H,22,26)
InChIKeyINZCDMUVYQOLPB-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.69
Rot. Bonds8

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

2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 18580829) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID18580829
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1OC
InChIInChI=1S/C20H21N5O4S/c1-28-16-9-8-14(11-17(16)29-2)22-18(26)12-30-20-24-23-15(19(27)25(20)21)10-13-6-4-3-5-7-13/h3-9,11H,10,12,21H2,1-2H3,(H,22,26)
InChIKeyINZCDMUVYQOLPB-UHFFFAOYSA-N
XLogP1.69
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.69
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-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 18580829) is 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1OC.
What is the InChIKey of 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is INZCDMUVYQOLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-28-16-9-8-14(11-17(16)29-2)22-18(26)12-30-20-24-23-15(19(27)25(20)21)10-13-6-4-3-5-7-13/h3-9,11H,10,12,21H2,1-2H3,(H,22,26).
What are the key properties of 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 427.49 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 18580829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).