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

C16H21N5O2S — CID 7196642

IUPAC2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-butylphenyl)acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1
InChIInChI=1S/C16H21N5O2S/c1-3-4-5-12-6-8-13(9-7-12)18-14(22)10-24-16-20-19-11(2)15(23)21(16)17/h6-9H,3-5,10,17H2,1-2H3,(H,18,22)
InChIKeyBYZDDGMMCJNTBA-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.73
Rot. Bonds7

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

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-butylphenyl)acetamide (PubChem CID 7196642) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-butylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-butylphenyl)acetamide
PubChem CID7196642
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-butylphenyl)acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1
InChIInChI=1S/C16H21N5O2S/c1-3-4-5-12-6-8-13(9-7-12)18-14(22)10-24-16-20-19-11(2)15(23)21(16)17/h6-9H,3-5,10,17H2,1-2H3,(H,18,22)
InChIKeyBYZDDGMMCJNTBA-UHFFFAOYSA-N
XLogP1.73
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-butylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-butylphenyl)acetamide (CID 7196642) is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-butylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-butylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-butylphenyl)acetamide is CCCCc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1.
What is the InChIKey of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-butylphenyl)acetamide?
The InChIKey is BYZDDGMMCJNTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-3-4-5-12-6-8-13(9-7-12)18-14(22)10-24-16-20-19-11(2)15(23)21(16)17/h6-9H,3-5,10,17H2,1-2H3,(H,18,22).
What are the key properties of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-butylphenyl)acetamide?
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-butylphenyl)acetamide has a molecular weight of 347.44 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-butylphenyl)acetamide is sourced from PubChem (CID 7196642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).