[5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone

C15H10BrFN4O — CID 21447592

IUPAC[5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1cc(Br)ccc1-n1cnnc1CF
InChIInChI=1S/C15H10BrFN4O/c16-10-4-5-13(21-9-19-20-14(21)8-17)11(7-10)15(22)12-3-1-2-6-18-12/h1-7,9H,8H2
InChIKeyIWIYNKGCOJLUOC-UHFFFAOYSA-N
MW361.17 g/mol
LogP3.13
Rot. Bonds4

About [5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone

[5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone (PubChem CID 21447592) has the molecular formula C15H10BrFN4O and a molecular weight of 361.17 g/mol. Its IUPAC name is [5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone
PubChem CID21447592
Molecular FormulaC15H10BrFN4O
Molecular Weight361.17 g/mol
Exact Mass360.00
IUPAC Name[5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1cc(Br)ccc1-n1cnnc1CF
InChIInChI=1S/C15H10BrFN4O/c16-10-4-5-13(21-9-19-20-14(21)8-17)11(7-10)15(22)12-3-1-2-6-18-12/h1-7,9H,8H2
InChIKeyIWIYNKGCOJLUOC-UHFFFAOYSA-N
XLogP3.13
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone?
The IUPAC name of [5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone (CID 21447592) is [5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone.
What is the SMILES notation for [5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone?
The canonical SMILES for [5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone is O=C(c1ccccn1)c1cc(Br)ccc1-n1cnnc1CF.
What is the InChIKey of [5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone?
The InChIKey is IWIYNKGCOJLUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN4O/c16-10-4-5-13(21-9-19-20-14(21)8-17)11(7-10)15(22)12-3-1-2-6-18-12/h1-7,9H,8H2.
What are the key properties of [5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone?
[5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone has a molecular weight of 361.17 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[3-(fluoromethyl)-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 21447592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).