2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine

C14H7BrF4N4 — CID 15957328

IUPAC2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine
SMILESFc1cc(Br)ccc1-c1n[nH]c(-c2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C14H7BrF4N4/c15-8-2-3-9(10(16)5-8)12-21-13(23-22-12)11-4-1-7(6-20-11)14(17,18)19/h1-6H,(H,21,22,23)
InChIKeyORVKTTKZTQLZKQ-UHFFFAOYSA-N
MW387.13 g/mol
LogP4.45
Rot. Bonds2

About 2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine

2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine (PubChem CID 15957328) has the molecular formula C14H7BrF4N4 and a molecular weight of 387.13 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine
PubChem CID15957328
Molecular FormulaC14H7BrF4N4
Molecular Weight387.13 g/mol
Exact Mass385.98
IUPAC Name2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine
SMILESFc1cc(Br)ccc1-c1n[nH]c(-c2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C14H7BrF4N4/c15-8-2-3-9(10(16)5-8)12-21-13(23-22-12)11-4-1-7(6-20-11)14(17,18)19/h1-6H,(H,21,22,23)
InChIKeyORVKTTKZTQLZKQ-UHFFFAOYSA-N
XLogP4.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.13
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine (CID 15957328) is 2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine is Fc1cc(Br)ccc1-c1n[nH]c(-c2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of 2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is ORVKTTKZTQLZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF4N4/c15-8-2-3-9(10(16)5-8)12-21-13(23-22-12)11-4-1-7(6-20-11)14(17,18)19/h1-6H,(H,21,22,23).
What are the key properties of 2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine?
2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 387.13 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 15957328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).