2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide

C13H16N6O2S — CID 39757702

IUPAC2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2nncc(=O)n2N)cc1
InChIInChI=1S/C13H16N6O2S/c1-18(2)10-5-3-9(4-6-10)16-11(20)8-22-13-17-15-7-12(21)19(13)14/h3-7H,8,14H2,1-2H3,(H,16,20)
InChIKeyDZTYZAYEPDOBDI-UHFFFAOYSA-N
MW320.38 g/mol
LogP0.15
Rot. Bonds5

About 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide

2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 39757702) has the molecular formula C13H16N6O2S and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID39757702
Molecular FormulaC13H16N6O2S
Molecular Weight320.38 g/mol
Exact Mass320.11
IUPAC Name2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2nncc(=O)n2N)cc1
InChIInChI=1S/C13H16N6O2S/c1-18(2)10-5-3-9(4-6-10)16-11(20)8-22-13-17-15-7-12(21)19(13)14/h3-7H,8,14H2,1-2H3,(H,16,20)
InChIKeyDZTYZAYEPDOBDI-UHFFFAOYSA-N
XLogP0.15
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 39757476
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 51258408
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7196736
ethyl 3-[[2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 39757521
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 39757479
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 1455250
N-(4-acetylphenyl)-2-[[4-amino-5-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17049229
2-[[4-amino-5-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17049179
N-[4-(dimethylamino)phenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18132764
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 1440839
N-[4-(dimethylamino)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135427780
N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 8752896

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide (CID 39757702) is 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(NC(=O)CSc2nncc(=O)n2N)cc1.
What is the InChIKey of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is DZTYZAYEPDOBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2S/c1-18(2)10-5-3-9(4-6-10)16-11(20)8-22-13-17-15-7-12(21)19(13)14/h3-7H,8,14H2,1-2H3,(H,16,20).
What are the key properties of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 320.38 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 39757702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).