N-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

C19H17N5O2S — CID 24762143

IUPACN-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c1
InChIInChI=1S/C19H17N5O2S/c1-26-13-6-4-5-12(9-13)10-20-16(25)11-27-19-22-18-17(23-24-19)14-7-2-3-8-15(14)21-18/h2-9H,10-11H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyYTODJGJSWURSFI-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.92
Rot. Bonds6

About N-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

N-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (PubChem CID 24762143) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
PubChem CID24762143
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c1
InChIInChI=1S/C19H17N5O2S/c1-26-13-6-4-5-12(9-13)10-20-16(25)11-27-19-22-18-17(23-24-19)14-7-2-3-8-15(14)21-18/h2-9H,10-11H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyYTODJGJSWURSFI-UHFFFAOYSA-N
XLogP2.92
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide 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 N-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (CID 24762143) is N-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is COc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The InChIKey is YTODJGJSWURSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-26-13-6-4-5-12(9-13)10-20-16(25)11-27-19-22-18-17(23-24-19)14-7-2-3-8-15(14)21-18/h2-9H,10-11H2,1H3,(H,20,25)(H,21,22,24).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
N-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide has a molecular weight of 379.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is sourced from PubChem (CID 24762143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).