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

C14H8BrF3N4 — CID 15957238

IUPAC3-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccncc1-c1nc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C14H8BrF3N4/c15-9-3-1-8(2-4-9)12-20-13(22-21-12)10-7-19-6-5-11(10)14(16,17)18/h1-7H,(H,20,21,22)
InChIKeyCIOIUCZKVFHACT-UHFFFAOYSA-N
MW369.14 g/mol
LogP4.32
Rot. Bonds2

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

3-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine (PubChem CID 15957238) has the molecular formula C14H8BrF3N4 and a molecular weight of 369.14 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
PubChem CID15957238
Molecular FormulaC14H8BrF3N4
Molecular Weight369.14 g/mol
Exact Mass367.99
IUPAC Name3-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccncc1-c1nc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C14H8BrF3N4/c15-9-3-1-8(2-4-9)12-20-13(22-21-12)10-7-19-6-5-11(10)14(16,17)18/h1-7H,(H,20,21,22)
InChIKeyCIOIUCZKVFHACT-UHFFFAOYSA-N
XLogP4.32
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.14
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 3-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine (CID 15957238) is 3-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 3-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine is FC(F)(F)c1ccncc1-c1nc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
The InChIKey is CIOIUCZKVFHACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N4/c15-9-3-1-8(2-4-9)12-20-13(22-21-12)10-7-19-6-5-11(10)14(16,17)18/h1-7H,(H,20,21,22).
What are the key properties of 3-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine?
3-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine has a molecular weight of 369.14 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 15957238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).