5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one

C16H22N6OS — CID 137153263

IUPAC5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one
SMILESCCc1cnn2c1NC(C)(SC)N/C2=N/Cc1ccc(=O)n(C)c1
InChIInChI=1S/C16H22N6OS/c1-5-12-9-18-22-14(12)19-16(2,24-4)20-15(22)17-8-11-6-7-13(23)21(3)10-11/h6-7,9-10,19H,5,8H2,1-4H3,(H,17,20)
InChIKeyWYUDJMALCUMRLS-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.60
Rot. Bonds4

About 5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one

5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one (PubChem CID 137153263) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one
PubChem CID137153263
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one
SMILESCCc1cnn2c1NC(C)(SC)N/C2=N/Cc1ccc(=O)n(C)c1
InChIInChI=1S/C16H22N6OS/c1-5-12-9-18-22-14(12)19-16(2,24-4)20-15(22)17-8-11-6-7-13(23)21(3)10-11/h6-7,9-10,19H,5,8H2,1-4H3,(H,17,20)
InChIKeyWYUDJMALCUMRLS-UHFFFAOYSA-N
XLogP1.60
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one (CID 137153263) is 5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one is CCc1cnn2c1NC(C)(SC)N/C2=N/Cc1ccc(=O)n(C)c1.
What is the InChIKey of 5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one?
The InChIKey is WYUDJMALCUMRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-5-12-9-18-22-14(12)19-16(2,24-4)20-15(22)17-8-11-6-7-13(23)21(3)10-11/h6-7,9-10,19H,5,8H2,1-4H3,(H,17,20).
What are the key properties of 5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one?
5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one has a molecular weight of 346.46 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(8-ethyl-2-methyl-2-methylsulfanyl-1,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4-ylidene)amino]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 137153263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).