N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide

C12H5BrFN9O4 — CID 58558284

IUPACN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1nn[nH]n1
InChIInChI=1S/C12H5BrFN9O4/c13-5-3-4(1-2-6(5)14)23-10(20-26-12(23)25)7-8(19-27-18-7)15-11(24)9-16-21-22-17-9/h1-3H,(H,15,19,24)(H,16,17,21,22)
InChIKeyUZZSRTNUGVZHCM-UHFFFAOYSA-N
MW438.13 g/mol
LogP0.54
Rot. Bonds4

About N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide

N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide (PubChem CID 58558284) has the molecular formula C12H5BrFN9O4 and a molecular weight of 438.13 g/mol. Its IUPAC name is N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide
PubChem CID58558284
Molecular FormulaC12H5BrFN9O4
Molecular Weight438.13 g/mol
Exact Mass436.96
IUPAC NameN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1nn[nH]n1
InChIInChI=1S/C12H5BrFN9O4/c13-5-3-4(1-2-6(5)14)23-10(20-26-12(23)25)7-8(19-27-18-7)15-11(24)9-16-21-22-17-9/h1-3H,(H,15,19,24)(H,16,17,21,22)
InChIKeyUZZSRTNUGVZHCM-UHFFFAOYSA-N
XLogP0.54
TPSA170.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.13
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide?
The IUPAC name of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide (CID 58558284) is N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide is O=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1nn[nH]n1.
What is the InChIKey of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide?
The InChIKey is UZZSRTNUGVZHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrFN9O4/c13-5-3-4(1-2-6(5)14)23-10(20-26-12(23)25)7-8(19-27-18-7)15-11(24)9-16-21-22-17-9/h1-3H,(H,15,19,24)(H,16,17,21,22).
What are the key properties of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide?
N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide has a molecular weight of 438.13 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2H-tetrazole-5-carboxamide is sourced from PubChem (CID 58558284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).