2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid

C16H13Br2F6N3O2 — CID 175139440

IUPAC2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid
SMILESO=C(O)C(CC(Br)CBr)Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H13Br2F6N3O2/c17-5-12(18)3-9(14(28)29)6-27-7-25-13(26-27)8-1-10(15(19,20)21)4-11(2-8)16(22,23)24/h1-2,4,7,9,12H,3,5-6H2,(H,28,29)
InChIKeyWVOUVEBYYHLZDR-UHFFFAOYSA-N
MW553.10 g/mol
LogP5.23
Rot. Bonds7

About 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid

2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid (PubChem CID 175139440) has the molecular formula C16H13Br2F6N3O2 and a molecular weight of 553.10 g/mol. Its IUPAC name is 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid.

Molecular Properties

Compound Name2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid
PubChem CID175139440
Molecular FormulaC16H13Br2F6N3O2
Molecular Weight553.10 g/mol
Exact Mass550.93
IUPAC Name2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid
SMILESO=C(O)C(CC(Br)CBr)Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H13Br2F6N3O2/c17-5-12(18)3-9(14(28)29)6-27-7-25-13(26-27)8-1-10(15(19,20)21)4-11(2-8)16(22,23)24/h1-2,4,7,9,12H,3,5-6H2,(H,28,29)
InChIKeyWVOUVEBYYHLZDR-UHFFFAOYSA-N
XLogP5.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.10
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid?
The IUPAC name of 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid (CID 175139440) is 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid.
What is the SMILES notation for 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid?
The canonical SMILES for 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid is O=C(O)C(CC(Br)CBr)Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid?
The InChIKey is WVOUVEBYYHLZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2F6N3O2/c17-5-12(18)3-9(14(28)29)6-27-7-25-13(26-27)8-1-10(15(19,20)21)4-11(2-8)16(22,23)24/h1-2,4,7,9,12H,3,5-6H2,(H,28,29).
What are the key properties of 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid?
2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid has a molecular weight of 553.10 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid is sourced from PubChem (CID 175139440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).