4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid

C14H20N4O2S — CID 114352762

About 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid

4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid (PubChem CID 114352762) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid
• PubChem CID: 114352762
• Molecular Formula: C14H20N4O2S
• Molecular Weight: 308.41 g/mol
• Exact Mass: 308.13
• IUPAC Name: 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid
• SMILES: CC(CC(=O)O)Cc1nn2c(C3CCCCC3)nnc2s1
• InChI: InChI=1S/C14H20N4O2S/c1-9(8-12(19)20)7-11-17-18-13(15-16-14(18)21-11)10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,19,20)
• InChIKey: MHUZVTNDDTXJOF-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 80.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.41
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid?

The IUPAC name of 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid (CID 114352762) is 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid.

What is the SMILES notation for 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid?

The canonical SMILES for 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid is CC(CC(=O)O)Cc1nn2c(C3CCCCC3)nnc2s1.

What is the InChIKey of 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid?

The InChIKey is MHUZVTNDDTXJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-9(8-12(19)20)7-11-17-18-13(15-16-14(18)21-11)10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,19,20).

What are the key properties of 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid?

4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid has a molecular weight of 308.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylbutanoic acid is sourced from PubChem (CID 114352762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).