N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide

C21H19ClFN5OS — CID 55569318

About N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide

N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (PubChem CID 55569318) has the molecular formula C21H19ClFN5OS and a molecular weight of 443.94 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
• PubChem CID: 55569318
• Molecular Formula: C21H19ClFN5OS
• Molecular Weight: 443.94 g/mol
• Exact Mass: 443.10
• IUPAC Name: N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
• SMILES: CCCn1c2ccccc2c2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3F)nc21
• InChI: InChI=1S/C21H19ClFN5OS/c1-3-10-28-17-7-5-4-6-14(17)18-19(28)25-21(27-26-18)30-12(2)20(29)24-16-9-8-13(22)11-15(16)23/h4-9,11-12H,3,10H2,1-2H3,(H,24,29)
• InChIKey: ARQLQTNFARBSCJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.94
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide (CID 55569318) is N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide is CCCn1c2ccccc2c2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3F)nc21.

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

The InChIKey is ARQLQTNFARBSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5OS/c1-3-10-28-17-7-5-4-6-14(17)18-19(28)25-21(27-26-18)30-12(2)20(29)24-16-9-8-13(22)11-15(16)23/h4-9,11-12H,3,10H2,1-2H3,(H,24,29).

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

N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide has a molecular weight of 443.94 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 55569318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).