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

C17H13Br2F2N3O — CID 170665247

IUPAC1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol
SMILESCC(O)Cn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C17H13Br2F2N3O/c1-9(25)8-24-16(12-4-2-10(18)6-14(12)20)22-23-17(24)13-5-3-11(19)7-15(13)21/h2-7,9,25H,8H2,1H3
InChIKeyNAVXDTQCLYEKGO-UHFFFAOYSA-N
MW473.12 g/mol
LogP4.80
Rot. Bonds4

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

1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol (PubChem CID 170665247) has the molecular formula C17H13Br2F2N3O and a molecular weight of 473.12 g/mol. Its IUPAC name is 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol
PubChem CID170665247
Molecular FormulaC17H13Br2F2N3O
Molecular Weight473.12 g/mol
Exact Mass470.94
IUPAC Name1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol
SMILESCC(O)Cn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C17H13Br2F2N3O/c1-9(25)8-24-16(12-4-2-10(18)6-14(12)20)22-23-17(24)13-5-3-11(19)7-15(13)21/h2-7,9,25H,8H2,1H3
InChIKeyNAVXDTQCLYEKGO-UHFFFAOYSA-N
XLogP4.80
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.12
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol?
The IUPAC name of 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol (CID 170665247) is 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol.
What is the SMILES notation for 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol?
The canonical SMILES for 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol is CC(O)Cn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F.
What is the InChIKey of 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol?
The InChIKey is NAVXDTQCLYEKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2F2N3O/c1-9(25)8-24-16(12-4-2-10(18)6-14(12)20)22-23-17(24)13-5-3-11(19)7-15(13)21/h2-7,9,25H,8H2,1H3.
What are the key properties of 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol?
1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol has a molecular weight of 473.12 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]propan-2-ol is sourced from PubChem (CID 170665247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).