N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide

C25H19ClFN5O — CID 135970531

IUPACN-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
SMILESCc1ccc(C2=CC(c3ccc(Cl)cc3)n3nc(NC(=O)c4ccc(F)cc4)nc3N2)cc1
InChIInChI=1S/C25H19ClFN5O/c1-15-2-4-16(5-3-15)21-14-22(17-6-10-19(26)11-7-17)32-25(28-21)30-24(31-32)29-23(33)18-8-12-20(27)13-9-18/h2-14,22H,1H3,(H2,28,29,30,31,33)
InChIKeyKQPUZUZXVRPNDV-UHFFFAOYSA-N
MW459.91 g/mol
LogP5.69
Rot. Bonds4

About N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide

N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide (PubChem CID 135970531) has the molecular formula C25H19ClFN5O and a molecular weight of 459.91 g/mol. Its IUPAC name is N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
PubChem CID135970531
Molecular FormulaC25H19ClFN5O
Molecular Weight459.91 g/mol
Exact Mass459.13
IUPAC NameN-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
SMILESCc1ccc(C2=CC(c3ccc(Cl)cc3)n3nc(NC(=O)c4ccc(F)cc4)nc3N2)cc1
InChIInChI=1S/C25H19ClFN5O/c1-15-2-4-16(5-3-15)21-14-22(17-6-10-19(26)11-7-17)32-25(28-21)30-24(31-32)29-23(33)18-8-12-20(27)13-9-18/h2-14,22H,1H3,(H2,28,29,30,31,33)
InChIKeyKQPUZUZXVRPNDV-UHFFFAOYSA-N
XLogP5.69
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2E)-N-[7-(4-fluorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
CID 135546871
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide
CID 3763152
N-(5,7-diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide
CID 3796013
4-Chloro-N-{5,7-diphenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}-3-nitrobenzamide
CID 4610704
(2E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
CID 135546840
N-[7-(4-chlorophenyl)-5-methyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 3348425
N-(5,7-diphenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 3460136
N-[7-(4-fluorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 3804390
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 3832831
(2E)-N-[7-(4-chlorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 135546841
4-Chloro-N-[7-(4-fluorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]benzamide
CID 135546862
N-(5-methyl-7-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2920972

Frequently Asked Questions

What is the IUPAC name of N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide (CID 135970531) is N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide is Cc1ccc(C2=CC(c3ccc(Cl)cc3)n3nc(NC(=O)c4ccc(F)cc4)nc3N2)cc1.
What is the InChIKey of N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
The InChIKey is KQPUZUZXVRPNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O/c1-15-2-4-16(5-3-15)21-14-22(17-6-10-19(26)11-7-17)32-25(28-21)30-24(31-32)29-23(33)18-8-12-20(27)13-9-18/h2-14,22H,1H3,(H2,28,29,30,31,33).
What are the key properties of N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide has a molecular weight of 459.91 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 135970531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).