[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone

C13H9FN4O2 — CID 828589

IUPAC[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
SMILESNc1nc(-c2ccco2)nn1C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H9FN4O2/c14-9-5-3-8(4-6-9)12(19)18-13(15)16-11(17-18)10-2-1-7-20-10/h1-7H,(H2,15,16,17)
InChIKeyQOEJNDOIEPTHBU-UHFFFAOYSA-N
MW272.24 g/mol
LogP1.95
Rot. Bonds2

About [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone

[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone (PubChem CID 828589) has the molecular formula C13H9FN4O2 and a molecular weight of 272.24 g/mol. Its IUPAC name is [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
PubChem CID828589
Molecular FormulaC13H9FN4O2
Molecular Weight272.24 g/mol
Exact Mass272.07
IUPAC Name[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
SMILESNc1nc(-c2ccco2)nn1C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H9FN4O2/c14-9-5-3-8(4-6-9)12(19)18-13(15)16-11(17-18)10-2-1-7-20-10/h1-7H,(H2,15,16,17)
InChIKeyQOEJNDOIEPTHBU-UHFFFAOYSA-N
XLogP1.95
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone (CID 828589) is [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone is Nc1nc(-c2ccco2)nn1C(=O)c1ccc(F)cc1.
What is the InChIKey of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is QOEJNDOIEPTHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2/c14-9-5-3-8(4-6-9)12(19)18-13(15)16-11(17-18)10-2-1-7-20-10/h1-7H,(H2,15,16,17).
What are the key properties of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone?
[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 272.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 828589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).