7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H14FN5O2 — CID 2968788

IUPAC7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(C2CC(c3ccccc3F)n3ncnc3N2)c1
InChIInChI=1S/C17H14FN5O2/c18-14-7-2-1-6-13(14)16-9-15(21-17-19-10-20-22(16)17)11-4-3-5-12(8-11)23(24)25/h1-8,10,15-16H,9H2,(H,19,20,21)
InChIKeyYNPHFUJPZKHAMK-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.47
Rot. Bonds3

About 7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2968788) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2968788
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Name7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cccc(C2CC(c3ccccc3F)n3ncnc3N2)c1
InChIInChI=1S/C17H14FN5O2/c18-14-7-2-1-6-13(14)16-9-15(21-17-19-10-20-22(16)17)11-4-3-5-12(8-11)23(24)25/h1-8,10,15-16H,9H2,(H,19,20,21)
InChIKeyYNPHFUJPZKHAMK-UHFFFAOYSA-N
XLogP3.47
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.47
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-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2968788) is 7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is O=[N+]([O-])c1cccc(C2CC(c3ccccc3F)n3ncnc3N2)c1.
What is the InChIKey of 7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YNPHFUJPZKHAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c18-14-7-2-1-6-13(14)16-9-15(21-17-19-10-20-22(16)17)11-4-3-5-12(8-11)23(24)25/h1-8,10,15-16H,9H2,(H,19,20,21).
What are the key properties of 7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 339.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2968788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).