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

C21H21N5OS — CID 6402949

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

N-(2,5-dimethylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 6402949) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• PubChem CID: 6402949
• Molecular Formula: C21H21N5OS
• Molecular Weight: 391.50 g/mol
• Exact Mass: 391.15
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• SMILES: Cc1ccc(C)c(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)c1
• InChI: InChI=1S/C21H21N5OS/c1-11-5-6-13(3)16(9-11)22-17(27)10-28-21-24-20-19(25-26-21)15-8-12(2)7-14(4)18(15)23-20/h5-9H,10H2,1-4H3,(H,22,27)(H,23,24,26)
• InChIKey: PDSVTJJNUDJQFF-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.50
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(2,5-dimethylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 6402949) is N-(2,5-dimethylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is Cc1ccc(C)c(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)c1.

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

The InChIKey is PDSVTJJNUDJQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-11-5-6-13(3)16(9-11)22-17(27)10-28-21-24-20-19(25-26-21)15-8-12(2)7-14(4)18(15)23-20/h5-9H,10H2,1-4H3,(H,22,27)(H,23,24,26).

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

N-(2,5-dimethylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 391.50 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6402949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).