2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol

C18H15Br2F2N3O2 — CID 170665378

IUPAC2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol
SMILESOCCOCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C18H15Br2F2N3O2/c19-11-1-3-13(15(21)9-11)17-23-24-18(25(17)5-7-27-8-6-26)14-4-2-12(20)10-16(14)22/h1-4,9-10,26H,5-8H2
InChIKeyDQCSWATUQWLREM-UHFFFAOYSA-N
MW503.14 g/mol
LogP4.42
Rot. Bonds7

About 2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol

2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol (PubChem CID 170665378) has the molecular formula C18H15Br2F2N3O2 and a molecular weight of 503.14 g/mol. Its IUPAC name is 2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol
PubChem CID170665378
Molecular FormulaC18H15Br2F2N3O2
Molecular Weight503.14 g/mol
Exact Mass500.95
IUPAC Name2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol
SMILESOCCOCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C18H15Br2F2N3O2/c19-11-1-3-13(15(21)9-11)17-23-24-18(25(17)5-7-27-8-6-26)14-4-2-12(20)10-16(14)22/h1-4,9-10,26H,5-8H2
InChIKeyDQCSWATUQWLREM-UHFFFAOYSA-N
XLogP4.42
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.14
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 58371860
CID 58371860
CID 164902991
CID 164902991
CID 170665128
CID 170665128
CID 170665153
CID 170665153
CID 170665156
CID 170665156
CID 170665173
CID 170665173
CID 170665196
CID 170665196
CID 170665220
CID 170665220
CID 170665247
CID 170665247
CID 170665265
CID 170665265
CID 170665272
CID 170665272
CID 170665343
CID 170665343

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol (CID 170665378) is 2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol is OCCOCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F.
What is the InChIKey of 2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol?
The InChIKey is DQCSWATUQWLREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2F2N3O2/c19-11-1-3-13(15(21)9-11)17-23-24-18(25(17)5-7-27-8-6-26)14-4-2-12(20)10-16(14)22/h1-4,9-10,26H,5-8H2.
What are the key properties of 2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol?
2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol has a molecular weight of 503.14 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethoxy]ethanol is sourced from PubChem (CID 170665378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).