N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C20H19N5OS — CID 43813192

About N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 43813192) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• PubChem CID: 43813192
• Molecular Formula: C20H19N5OS
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.13
• IUPAC Name: N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• SMILES: Cc1ccc(CNC(=O)CSc2nnc3c4ccccc4n(C)c3n2)cc1
• InChI: InChI=1S/C20H19N5OS/c1-13-7-9-14(10-8-13)11-21-17(26)12-27-20-22-19-18(23-24-20)15-5-3-4-6-16(15)25(19)2/h3-10H,11-12H2,1-2H3,(H,21,26)
• InChIKey: LEVJEFGQJXBYMU-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 43813192) is N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is Cc1ccc(CNC(=O)CSc2nnc3c4ccccc4n(C)c3n2)cc1.

What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The InChIKey is LEVJEFGQJXBYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-13-7-9-14(10-8-13)11-21-17(26)12-27-20-22-19-18(23-24-20)15-5-3-4-6-16(15)25(19)2/h3-10H,11-12H2,1-2H3,(H,21,26).

What are the key properties of N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 377.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 43813192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).