N-[(3-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C20H19N5O2S — CID 24762118

About N-[(3-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-[(3-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 24762118) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• PubChem CID: 24762118
• Molecular Formula: C20H19N5O2S
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.13
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• SMILES: COc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc23)c1
• InChI: InChI=1S/C20H19N5O2S/c1-12-6-7-16-15(8-12)18-19(22-16)23-20(25-24-18)28-11-17(26)21-10-13-4-3-5-14(9-13)27-2/h3-9H,10-11H2,1-2H3,(H,21,26)(H,22,23,25)
• InChIKey: QQKZBCLMGDCYAK-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 24762118) is N-[(3-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is COc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc23)c1.

What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The InChIKey is QQKZBCLMGDCYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-12-6-7-16-15(8-12)18-19(22-16)23-20(25-24-18)28-11-17(26)21-10-13-4-3-5-14(9-13)27-2/h3-9H,10-11H2,1-2H3,(H,21,26)(H,22,23,25).

What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

N-[(3-methoxyphenyl)methyl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.23, 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-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24762118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).