7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H11BrFN5O2 — CID 3501728

IUPAC7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(C2=CC(c3cc(Br)ccc3F)n3ncnc3N2)c1
InChIInChI=1S/C17H11BrFN5O2/c18-11-4-5-14(19)13(7-11)16-8-15(22-17-20-9-21-23(16)17)10-2-1-3-12(6-10)24(25)26/h1-9,16H,(H,20,21,22)
InChIKeySHRIHTZTXSJPFE-UHFFFAOYSA-N
MW416.21 g/mol
LogP4.14
Rot. Bonds3

About 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3501728) has the molecular formula C17H11BrFN5O2 and a molecular weight of 416.21 g/mol. Its IUPAC name is 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3501728
Molecular FormulaC17H11BrFN5O2
Molecular Weight416.21 g/mol
Exact Mass415.01
IUPAC Name7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(C2=CC(c3cc(Br)ccc3F)n3ncnc3N2)c1
InChIInChI=1S/C17H11BrFN5O2/c18-11-4-5-14(19)13(7-11)16-8-15(22-17-20-9-21-23(16)17)10-2-1-3-12(6-10)24(25)26/h1-9,16H,(H,20,21,22)
InChIKeySHRIHTZTXSJPFE-UHFFFAOYSA-N
XLogP4.14
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3501728) is 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is O=[N+]([O-])c1cccc(C2=CC(c3cc(Br)ccc3F)n3ncnc3N2)c1.
What is the InChIKey of 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SHRIHTZTXSJPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN5O2/c18-11-4-5-14(19)13(7-11)16-8-15(22-17-20-9-21-23(16)17)10-2-1-3-12(6-10)24(25)26/h1-9,16H,(H,20,21,22).
What are the key properties of 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 416.21 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3501728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).