3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H16N4OS — CID 40976044

About 3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 40976044) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 40976044
• Molecular Formula: C18H16N4OS
• Molecular Weight: 336.42 g/mol
• Exact Mass: 336.10
• IUPAC Name: 3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Cc1cccc(-c2nnc3sc([C@@H](C)Oc4ccccc4)nn23)c1
• InChI: InChI=1S/C18H16N4OS/c1-12-7-6-8-14(11-12)16-19-20-18-22(16)21-17(24-18)13(2)23-15-9-4-3-5-10-15/h3-11,13H,1-2H3/t13-/m1/s1
• InChIKey: XPIHAKGEFYRKEH-CYBMUJFWSA-N
• XLogP: 4.30
• TPSA: 52.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.42
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 40976044) is 3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cccc(-c2nnc3sc([C@@H](C)Oc4ccccc4)nn23)c1.

What is the InChIKey of 3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is XPIHAKGEFYRKEH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-12-7-6-8-14(11-12)16-19-20-18-22(16)21-17(24-18)13(2)23-15-9-4-3-5-10-15/h3-11,13H,1-2H3/t13-/m1/s1.

What are the key properties of 3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 336.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 40976044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).