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

C27H25N5OS — CID 6416564

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

N,N-dibenzyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 6416564) has the molecular formula C27H25N5OS and a molecular weight of 467.60 g/mol. Its IUPAC name is N,N-dibenzyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N,N-dibenzyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• PubChem CID: 6416564
• Molecular Formula: C27H25N5OS
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.18
• IUPAC Name: N,N-dibenzyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• SMILES: CCn1c2ccccc2c2nnc(SCC(=O)N(Cc3ccccc3)Cc3ccccc3)nc21
• InChI: InChI=1S/C27H25N5OS/c1-2-32-23-16-10-9-15-22(23)25-26(32)28-27(30-29-25)34-19-24(33)31(17-20-11-5-3-6-12-20)18-21-13-7-4-8-14-21/h3-16H,2,17-19H2,1H3
• InChIKey: QGWQIOMICZSBQJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N,N-dibenzyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 6416564) is N,N-dibenzyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N,N-dibenzyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is CCn1c2ccccc2c2nnc(SCC(=O)N(Cc3ccccc3)Cc3ccccc3)nc21.

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

The InChIKey is QGWQIOMICZSBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5OS/c1-2-32-23-16-10-9-15-22(23)25-26(32)28-27(30-29-25)34-19-24(33)31(17-20-11-5-3-6-12-20)18-21-13-7-4-8-14-21/h3-16H,2,17-19H2,1H3.

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

N,N-dibenzyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 467.60 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibenzyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6416564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).