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

C19H19N5O3S — CID 18580812

IUPAC2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1
InChIInChI=1S/C19H19N5O3S/c1-27-15-9-7-14(8-10-15)21-17(25)12-28-19-23-22-16(18(26)24(19)20)11-13-5-3-2-4-6-13/h2-10H,11-12,20H2,1H3,(H,21,25)
InChIKeyJVJLUCRWAKIKPK-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.68
Rot. Bonds7

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

2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 18580812) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID18580812
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1
InChIInChI=1S/C19H19N5O3S/c1-27-15-9-7-14(8-10-15)21-17(25)12-28-19-23-22-16(18(26)24(19)20)11-13-5-3-2-4-6-13/h2-10H,11-12,20H2,1H3,(H,21,25)
InChIKeyJVJLUCRWAKIKPK-UHFFFAOYSA-N
XLogP1.68
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.68
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-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 18580812) is 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(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-methoxyphenyl)acetamide?
The InChIKey is JVJLUCRWAKIKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-27-15-9-7-14(8-10-15)21-17(25)12-28-19-23-22-16(18(26)24(19)20)11-13-5-3-2-4-6-13/h2-10H,11-12,20H2,1H3,(H,21,25).
What are the key properties of 2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 397.46 g/mol, XLogP of 1.68, 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-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 18580812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).