5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide

C13H8BrFN4O2 — CID 51125248

IUPAC5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)c1ccc(Br)o1
InChIInChI=1S/C13H8BrFN4O2/c14-12-4-3-11(21-12)13(20)18-8-1-2-10(9(15)5-8)19-7-16-6-17-19/h1-7H,(H,18,20)
InChIKeyJDZKPLUPSZGAGW-UHFFFAOYSA-N
MW351.14 g/mol
LogP3.01
Rot. Bonds3

About 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide

5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide (PubChem CID 51125248) has the molecular formula C13H8BrFN4O2 and a molecular weight of 351.14 g/mol. Its IUPAC name is 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide
PubChem CID51125248
Molecular FormulaC13H8BrFN4O2
Molecular Weight351.14 g/mol
Exact Mass349.98
IUPAC Name5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)c1ccc(Br)o1
InChIInChI=1S/C13H8BrFN4O2/c14-12-4-3-11(21-12)13(20)18-8-1-2-10(9(15)5-8)19-7-16-6-17-19/h1-7H,(H,18,20)
InChIKeyJDZKPLUPSZGAGW-UHFFFAOYSA-N
XLogP3.01
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide (CID 51125248) is 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide is O=C(Nc1ccc(-n2cncn2)c(F)c1)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide?
The InChIKey is JDZKPLUPSZGAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN4O2/c14-12-4-3-11(21-12)13(20)18-8-1-2-10(9(15)5-8)19-7-16-6-17-19/h1-7H,(H,18,20).
What are the key properties of 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide?
5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide has a molecular weight of 351.14 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 51125248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).