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

C20H20N4O2S — CID 135656482

IUPAC2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C20H20N4O2S/c1-13-8-9-16(14(2)10-13)21-18(25)12-27-20-22-19(26)17(23-24-20)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,24,26)
InChIKeyCBNPQKPFLZSCJY-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.10
Rot. Bonds6

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

2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 135656482) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID135656482
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C20H20N4O2S/c1-13-8-9-16(14(2)10-13)21-18(25)12-27-20-22-19(26)17(23-24-20)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,24,26)
InChIKeyCBNPQKPFLZSCJY-UHFFFAOYSA-N
XLogP3.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide (CID 135656482) is 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)[nH]2)c(C)c1.
What is the InChIKey of 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is CBNPQKPFLZSCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-13-8-9-16(14(2)10-13)21-18(25)12-27-20-22-19(26)17(23-24-20)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,24,26).
What are the key properties of 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 380.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 135656482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).