N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide

C22H23N5OS — CID 17333935

About N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide

N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide (PubChem CID 17333935) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide
• PubChem CID: 17333935
• Molecular Formula: C22H23N5OS
• Molecular Weight: 405.53 g/mol
• Exact Mass: 405.16
• IUPAC Name: N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide
• SMILES: CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(C(C)C)cc4)c3)nn12
• InChI: InChI=1S/C22H23N5OS/c1-5-19-24-25-22-27(19)26-21(29-22)17-7-6-14(4)18(12-17)23-20(28)16-10-8-15(9-11-16)13(2)3/h6-13H,5H2,1-4H3,(H,23,28)
• InChIKey: RAOYJAWBFCFBTI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide?

The IUPAC name of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide (CID 17333935) is N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide.

What is the SMILES notation for N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide?

The canonical SMILES for N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide is CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(C(C)C)cc4)c3)nn12.

What is the InChIKey of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide?

The InChIKey is RAOYJAWBFCFBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-5-19-24-25-22-27(19)26-21(29-22)17-7-6-14(4)18(12-17)23-20(28)16-10-8-15(9-11-16)13(2)3/h6-13H,5H2,1-4H3,(H,23,28).

What are the key properties of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide?

N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide has a molecular weight of 405.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 17333935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).