2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid

C15H12BrF3N6O3S2 — CID 59321703

About 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid

2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid (PubChem CID 59321703) has the molecular formula C15H12BrF3N6O3S2 and a molecular weight of 525.33 g/mol. Its IUPAC name is 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
• PubChem CID: 59321703
• Molecular Formula: C15H12BrF3N6O3S2
• Molecular Weight: 525.33 g/mol
• Exact Mass: 523.95
• IUPAC Name: 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
• SMILES: O=C(O)Cn1nnc(-c2nnc(SCCCOc3cc(C(F)(F)F)ccc3Br)s2)n1
• InChI: InChI=1S/C15H12BrF3N6O3S2/c16-9-3-2-8(15(17,18)19)6-10(9)28-4-1-5-29-14-22-21-13(30-14)12-20-24-25(23-12)7-11(26)27/h2-3,6H,1,4-5,7H2,(H,26,27)
• InChIKey: XQEXMZCDGMXREH-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 115.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.33
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid?

The IUPAC name of 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid (CID 59321703) is 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid?

The canonical SMILES for 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2nnc(SCCCOc3cc(C(F)(F)F)ccc3Br)s2)n1.

What is the InChIKey of 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid?

The InChIKey is XQEXMZCDGMXREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N6O3S2/c16-9-3-2-8(15(17,18)19)6-10(9)28-4-1-5-29-14-22-21-13(30-14)12-20-24-25(23-12)7-11(26)27/h2-3,6H,1,4-5,7H2,(H,26,27).

What are the key properties of 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid?

2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid has a molecular weight of 525.33 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 59321703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).