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

C17H13Br2F2N3O2 — CID 170665153

IUPAC2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propane-1,3-diol
SMILESOCC(CO)n1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C17H13Br2F2N3O2/c18-9-1-3-12(14(20)5-9)16-22-23-17(24(16)11(7-25)8-26)13-4-2-10(19)6-15(13)21/h1-6,11,25-26H,7-8H2
InChIKeyLLHUPWYMMYMDKG-UHFFFAOYSA-N
MW489.11 g/mol
LogP3.94
Rot. Bonds5

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

2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propane-1,3-diol (PubChem CID 170665153) has the molecular formula C17H13Br2F2N3O2 and a molecular weight of 489.11 g/mol. Its IUPAC name is 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propane-1,3-diol
PubChem CID170665153
Molecular FormulaC17H13Br2F2N3O2
Molecular Weight489.11 g/mol
Exact Mass486.93
IUPAC Name2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propane-1,3-diol
SMILESOCC(CO)n1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C17H13Br2F2N3O2/c18-9-1-3-12(14(20)5-9)16-22-23-17(24(16)11(7-25)8-26)13-4-2-10(19)6-15(13)21/h1-6,11,25-26H,7-8H2
InChIKeyLLHUPWYMMYMDKG-UHFFFAOYSA-N
XLogP3.94
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.11
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propane-1,3-diol?
The IUPAC name of 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propane-1,3-diol (CID 170665153) is 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propane-1,3-diol.
What is the SMILES notation for 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propane-1,3-diol?
The canonical SMILES for 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propane-1,3-diol is OCC(CO)n1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F.
What is the InChIKey of 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propane-1,3-diol?
The InChIKey is LLHUPWYMMYMDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2F2N3O2/c18-9-1-3-12(14(20)5-9)16-22-23-17(24(16)11(7-25)8-26)13-4-2-10(19)6-15(13)21/h1-6,11,25-26H,7-8H2.
What are the key properties of 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propane-1,3-diol?
2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propane-1,3-diol has a molecular weight of 489.11 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propane-1,3-diol is sourced from PubChem (CID 170665153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).