3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole

C9H5Br2F2N3 — CID 50999990

IUPAC3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole
SMILESFc1cccc(Cn2nc(Br)nc2Br)c1F
InChIInChI=1S/C9H5Br2F2N3/c10-8-14-9(11)16(15-8)4-5-2-1-3-6(12)7(5)13/h1-3H,4H2
InChIKeyLUWZNCYIYADIBT-UHFFFAOYSA-N
MW352.96 g/mol
LogP3.13
Rot. Bonds2

About 3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole

3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole (PubChem CID 50999990) has the molecular formula C9H5Br2F2N3 and a molecular weight of 352.96 g/mol. Its IUPAC name is 3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole
PubChem CID50999990
Molecular FormulaC9H5Br2F2N3
Molecular Weight352.96 g/mol
Exact Mass350.88
IUPAC Name3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole
SMILESFc1cccc(Cn2nc(Br)nc2Br)c1F
InChIInChI=1S/C9H5Br2F2N3/c10-8-14-9(11)16(15-8)4-5-2-1-3-6(12)7(5)13/h1-3H,4H2
InChIKeyLUWZNCYIYADIBT-UHFFFAOYSA-N
XLogP3.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.96
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole (CID 50999990) is 3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole is Fc1cccc(Cn2nc(Br)nc2Br)c1F.
What is the InChIKey of 3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole?
The InChIKey is LUWZNCYIYADIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2F2N3/c10-8-14-9(11)16(15-8)4-5-2-1-3-6(12)7(5)13/h1-3H,4H2.
What are the key properties of 3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole?
3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole has a molecular weight of 352.96 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 50999990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).