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

C18H11Br2F6N3O — CID 170665343

IUPAC2-[3,5-bis[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]ethanol
SMILESOCCn1c(-c2ccc(Br)c(C(F)(F)F)c2)nnc1-c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C18H11Br2F6N3O/c19-13-3-1-9(7-11(13)17(21,22)23)15-27-28-16(29(15)5-6-30)10-2-4-14(20)12(8-10)18(24,25)26/h1-4,7-8,30H,5-6H2
InChIKeyJMJDBLWYWXJMPI-UHFFFAOYSA-N
MW559.10 g/mol
LogP6.17
Rot. Bonds4

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

2-[3,5-bis[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]ethanol (PubChem CID 170665343) has the molecular formula C18H11Br2F6N3O and a molecular weight of 559.10 g/mol. Its IUPAC name is 2-[3,5-bis[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[3,5-bis[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]ethanol
PubChem CID170665343
Molecular FormulaC18H11Br2F6N3O
Molecular Weight559.10 g/mol
Exact Mass556.92
IUPAC Name2-[3,5-bis[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]ethanol
SMILESOCCn1c(-c2ccc(Br)c(C(F)(F)F)c2)nnc1-c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C18H11Br2F6N3O/c19-13-3-1-9(7-11(13)17(21,22)23)15-27-28-16(29(15)5-6-30)10-2-4-14(20)12(8-10)18(24,25)26/h1-4,7-8,30H,5-6H2
InChIKeyJMJDBLWYWXJMPI-UHFFFAOYSA-N
XLogP6.17
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.10
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]ethanol?
The IUPAC name of 2-[3,5-bis[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]ethanol (CID 170665343) is 2-[3,5-bis[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]ethanol.
What is the SMILES notation for 2-[3,5-bis[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]ethanol?
The canonical SMILES for 2-[3,5-bis[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]ethanol is OCCn1c(-c2ccc(Br)c(C(F)(F)F)c2)nnc1-c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]ethanol?
The InChIKey is JMJDBLWYWXJMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Br2F6N3O/c19-13-3-1-9(7-11(13)17(21,22)23)15-27-28-16(29(15)5-6-30)10-2-4-14(20)12(8-10)18(24,25)26/h1-4,7-8,30H,5-6H2.
What are the key properties of 2-[3,5-bis[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]ethanol?
2-[3,5-bis[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]ethanol has a molecular weight of 559.10 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]ethanol is sourced from PubChem (CID 170665343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).