5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole

C10H9BrFN3 — CID 58877888

IUPAC5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole
SMILESCc1nc(-c2cc(F)ccc2Br)n(C)n1
InChIInChI=1S/C10H9BrFN3/c1-6-13-10(15(2)14-6)8-5-7(12)3-4-9(8)11/h3-5H,1-2H3
InChIKeyDJYXZPHBURCMFB-UHFFFAOYSA-N
MW270.10 g/mol
LogP2.69
Rot. Bonds1

About 5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole

5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole (PubChem CID 58877888) has the molecular formula C10H9BrFN3 and a molecular weight of 270.10 g/mol. Its IUPAC name is 5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole
PubChem CID58877888
Molecular FormulaC10H9BrFN3
Molecular Weight270.10 g/mol
Exact Mass269.00
IUPAC Name5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole
SMILESCc1nc(-c2cc(F)ccc2Br)n(C)n1
InChIInChI=1S/C10H9BrFN3/c1-6-13-10(15(2)14-6)8-5-7(12)3-4-9(8)11/h3-5H,1-2H3
InChIKeyDJYXZPHBURCMFB-UHFFFAOYSA-N
XLogP2.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.10
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole?
The IUPAC name of 5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole (CID 58877888) is 5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole.
What is the SMILES notation for 5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole?
The canonical SMILES for 5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole is Cc1nc(-c2cc(F)ccc2Br)n(C)n1.
What is the InChIKey of 5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole?
The InChIKey is DJYXZPHBURCMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3/c1-6-13-10(15(2)14-6)8-5-7(12)3-4-9(8)11/h3-5H,1-2H3.
What are the key properties of 5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole?
5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole has a molecular weight of 270.10 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-1,2,4-triazole is sourced from PubChem (CID 58877888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).