N-[1-(2-chlorophenyl)ethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C22H22ClN5OS — CID 55567793

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

N-[1-(2-chlorophenyl)ethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 55567793) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)ethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• PubChem CID: 55567793
• Molecular Formula: C22H22ClN5OS
• Molecular Weight: 439.97 g/mol
• Exact Mass: 439.12
• IUPAC Name: N-[1-(2-chlorophenyl)ethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• SMILES: CCCn1c2ccccc2c2nnc(SCC(=O)NC(C)c3ccccc3Cl)nc21
• InChI: InChI=1S/C22H22ClN5OS/c1-3-12-28-18-11-7-5-9-16(18)20-21(28)25-22(27-26-20)30-13-19(29)24-14(2)15-8-4-6-10-17(15)23/h4-11,14H,3,12-13H2,1-2H3,(H,24,29)
• InChIKey: MCOKZDROMNYWFY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.97
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 55567793) is N-[1-(2-chlorophenyl)ethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is CCCn1c2ccccc2c2nnc(SCC(=O)NC(C)c3ccccc3Cl)nc21.

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

The InChIKey is MCOKZDROMNYWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-3-12-28-18-11-7-5-9-16(18)20-21(28)25-22(27-26-20)30-13-19(29)24-14(2)15-8-4-6-10-17(15)23/h4-11,14H,3,12-13H2,1-2H3,(H,24,29).

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

N-[1-(2-chlorophenyl)ethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 439.97 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chlorophenyl)ethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55567793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).