4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole

C22H19N5S2 — CID 7262780

About 4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole

4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole (PubChem CID 7262780) has the molecular formula C22H19N5S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
• PubChem CID: 7262780
• Molecular Formula: C22H19N5S2
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.11
• IUPAC Name: 4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
• SMILES: CCn1c2ccccc2c2nnc(SCc3csc(-c4ccc(C)cc4)n3)nc21
• InChI: InChI=1S/C22H19N5S2/c1-3-27-18-7-5-4-6-17(18)19-20(27)24-22(26-25-19)29-13-16-12-28-21(23-16)15-10-8-14(2)9-11-15/h4-12H,3,13H2,1-2H3
• InChIKey: GRQQKPVPCZSKFM-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 56.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?

The IUPAC name of 4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole (CID 7262780) is 4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole.

What is the SMILES notation for 4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?

The canonical SMILES for 4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole is CCn1c2ccccc2c2nnc(SCc3csc(-c4ccc(C)cc4)n3)nc21.

What is the InChIKey of 4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?

The InChIKey is GRQQKPVPCZSKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5S2/c1-3-27-18-7-5-4-6-17(18)19-20(27)24-22(26-25-19)29-13-16-12-28-21(23-16)15-10-8-14(2)9-11-15/h4-12H,3,13H2,1-2H3.

What are the key properties of 4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole?

4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole has a molecular weight of 417.56 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 7262780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).