4-[1-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol

C17H14ClN5OS — CID 59339029

About 4-[1-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol

4-[1-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol (PubChem CID 59339029) has the molecular formula C17H14ClN5OS and a molecular weight of 371.85 g/mol. Its IUPAC name is 4-[1-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol.

Molecular Properties

• Compound Name: 4-[1-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
• PubChem CID: 59339029
• Molecular Formula: C17H14ClN5OS
• Molecular Weight: 371.85 g/mol
• Exact Mass: 371.06
• IUPAC Name: 4-[1-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol
• SMILES: CC(c1ccc(O)cc1)c1nnc2sc(Nc3ccc(Cl)cc3)nn12
• InChI: InChI=1S/C17H14ClN5OS/c1-10(11-2-8-14(24)9-3-11)15-20-21-17-23(15)22-16(25-17)19-13-6-4-12(18)5-7-13/h2-10,24H,1H3,(H,19,22)
• InChIKey: PNMNUSGSTARQHQ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 75.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.85
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[1-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol (CID 59339029) is 4-[1-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol.

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

The canonical SMILES for 4-[1-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol is CC(c1ccc(O)cc1)c1nnc2sc(Nc3ccc(Cl)cc3)nn12.

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

The InChIKey is PNMNUSGSTARQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5OS/c1-10(11-2-8-14(24)9-3-11)15-20-21-17-23(15)22-16(25-17)19-13-6-4-12(18)5-7-13/h2-10,24H,1H3,(H,19,22).

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

4-[1-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol has a molecular weight of 371.85 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenol is sourced from PubChem (CID 59339029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).