N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide

C19H17N5OS — CID 110400933

About N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide

N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide (PubChem CID 110400933) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide
• PubChem CID: 110400933
• Molecular Formula: C19H17N5OS
• Molecular Weight: 363.45 g/mol
• Exact Mass: 363.12
• IUPAC Name: N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide
• SMILES: Cc1nnc2sc(CCNC(=O)c3cccc(-c4ccccc4)c3)nn12
• InChI: InChI=1S/C19H17N5OS/c1-13-21-22-19-24(13)23-17(26-19)10-11-20-18(25)16-9-5-8-15(12-16)14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,20,25)
• InChIKey: VNIRZEDQKLFIFE-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.45
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide (CID 110400933) is N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide.

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

The canonical SMILES for N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide is Cc1nnc2sc(CCNC(=O)c3cccc(-c4ccccc4)c3)nn12.

What is the InChIKey of N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide?

The InChIKey is VNIRZEDQKLFIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-13-21-22-19-24(13)23-17(26-19)10-11-20-18(25)16-9-5-8-15(12-16)14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,20,25).

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

N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide has a molecular weight of 363.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-phenylbenzamide is sourced from PubChem (CID 110400933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).