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

C15H12BrF3N6O4S — CID 59321674

IUPAC2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2nnc(OCCCOc3cc(C(F)(F)F)ccc3Br)s2)n1
InChIInChI=1S/C15H12BrF3N6O4S/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)
InChIKeyKFLMFQIAOXWTHP-UHFFFAOYSA-N
MW509.26 g/mol
LogP2.91
Rot. Bonds9

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

2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid (PubChem CID 59321674) has the molecular formula C15H12BrF3N6O4S and a molecular weight of 509.26 g/mol. Its IUPAC name is 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
PubChem CID59321674
Molecular FormulaC15H12BrF3N6O4S
Molecular Weight509.26 g/mol
Exact Mass507.98
IUPAC Name2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2nnc(OCCCOc3cc(C(F)(F)F)ccc3Br)s2)n1
InChIInChI=1S/C15H12BrF3N6O4S/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)
InChIKeyKFLMFQIAOXWTHP-UHFFFAOYSA-N
XLogP2.91
TPSA125.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
CID 59321703
2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 59321691
2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 88569790
2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid
CID 68595974
2-[5-[2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58043000
2-[amino-[(Z)-[amino-[3-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]methylidene]amino]amino]acetic acid
CID 145496961
3-[2-bromo-5-(trifluoromethyl)phenoxy]-N-methylpropan-1-amine
CID 68595999
2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 59321725
3-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid
CID 119089174
2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
1-bromo-2-[2-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)benzene
CID 69116873
2-[5-[3-[3-(2-bromo-5-fluorophenoxy)cyclopentyl]oxy-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 68594563

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid (CID 59321674) is 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-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]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2nnc(OCCCOc3cc(C(F)(F)F)ccc3Br)s2)n1.
What is the InChIKey of 2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid?
The InChIKey is KFLMFQIAOXWTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N6O4S/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]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid?
2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid has a molecular weight of 509.26 g/mol, XLogP of 2.91, 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]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 59321674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).