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

C18H15Br2F2N3O — CID 170665156

IUPAC1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C18H15Br2F2N3O/c1-18(2,26)9-25-16(12-5-3-10(19)7-14(12)21)23-24-17(25)13-6-4-11(20)8-15(13)22/h3-8,26H,9H2,1-2H3
InChIKeyJUEKPHGDYVAPMX-UHFFFAOYSA-N
MW487.14 g/mol
LogP5.19
Rot. Bonds4

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

1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-2-methylpropan-2-ol (PubChem CID 170665156) has the molecular formula C18H15Br2F2N3O and a molecular weight of 487.14 g/mol. Its IUPAC name is 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-2-methylpropan-2-ol
PubChem CID170665156
Molecular FormulaC18H15Br2F2N3O
Molecular Weight487.14 g/mol
Exact Mass484.95
IUPAC Name1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C18H15Br2F2N3O/c1-18(2,26)9-25-16(12-5-3-10(19)7-14(12)21)23-24-17(25)13-6-4-11(20)8-15(13)22/h3-8,26H,9H2,1-2H3
InChIKeyJUEKPHGDYVAPMX-UHFFFAOYSA-N
XLogP5.19
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.14
LogP ≤ 55.19
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]-2-methylpropan-2-ol?
The IUPAC name of 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-2-methylpropan-2-ol (CID 170665156) is 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-2-methylpropan-2-ol is CC(C)(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]-2-methylpropan-2-ol?
The InChIKey is JUEKPHGDYVAPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2F2N3O/c1-18(2,26)9-25-16(12-5-3-10(19)7-14(12)21)23-24-17(25)13-6-4-11(20)8-15(13)22/h3-8,26H,9H2,1-2H3.
What are the key properties of 1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-2-methylpropan-2-ol?
1-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]-2-methylpropan-2-ol has a molecular weight of 487.14 g/mol, XLogP of 5.19, 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]-2-methylpropan-2-ol is sourced from PubChem (CID 170665156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).