N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide

C24H17FN6O3 — CID 3439316

IUPACN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H17FN6O3/c25-18-11-9-16(10-12-18)21-14-20(15-5-2-1-3-6-15)26-24-28-23(29-30(21)24)27-22(32)17-7-4-8-19(13-17)31(33)34/h1-14,21H,(H2,26,27,28,29,32)
InChIKeySEJDPDFQLOQJJW-UHFFFAOYSA-N
MW456.44 g/mol
LogP4.63
Rot. Bonds5

About N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide

N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide (PubChem CID 3439316) has the molecular formula C24H17FN6O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide
PubChem CID3439316
Molecular FormulaC24H17FN6O3
Molecular Weight456.44 g/mol
Exact Mass456.13
IUPAC NameN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H17FN6O3/c25-18-11-9-16(10-12-18)21-14-20(15-5-2-1-3-6-15)26-24-28-23(29-30(21)24)27-22(32)17-7-4-8-19(13-17)31(33)34/h1-14,21H,(H2,26,27,28,29,32)
InChIKeySEJDPDFQLOQJJW-UHFFFAOYSA-N
XLogP4.63
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide (CID 3439316) is N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide is O=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide?
The InChIKey is SEJDPDFQLOQJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O3/c25-18-11-9-16(10-12-18)21-14-20(15-5-2-1-3-6-15)26-24-28-23(29-30(21)24)27-22(32)17-7-4-8-19(13-17)31(33)34/h1-14,21H,(H2,26,27,28,29,32).
What are the key properties of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide?
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide has a molecular weight of 456.44 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 3439316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).