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

C25H20FN5O — CID 3804390

IUPACN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(F)cc2)C=C(c2ccccc2)N3)cc1
InChIInChI=1S/C25H20FN5O/c1-16-7-9-19(10-8-16)23(32)28-24-29-25-27-21(17-5-3-2-4-6-17)15-22(31(25)30-24)18-11-13-20(26)14-12-18/h2-15,22H,1H3,(H2,27,28,29,30,32)
InChIKeyQNWQMKLDUOUMPN-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.03
Rot. Bonds4

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

N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide (PubChem CID 3804390) has the molecular formula C25H20FN5O and a molecular weight of 425.47 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]-4-methylbenzamide.

Molecular Properties

Compound NameN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
PubChem CID3804390
Molecular FormulaC25H20FN5O
Molecular Weight425.47 g/mol
Exact Mass425.17
IUPAC NameN-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(F)cc2)C=C(c2ccccc2)N3)cc1
InChIInChI=1S/C25H20FN5O/c1-16-7-9-19(10-8-16)23(32)28-24-29-25-27-21(17-5-3-2-4-6-17)15-22(31(25)30-24)18-11-13-20(26)14-12-18/h2-15,22H,1H3,(H2,27,28,29,30,32)
InChIKeyQNWQMKLDUOUMPN-UHFFFAOYSA-N
XLogP5.03
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-4-methylbenzamide?
The IUPAC name of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide (CID 3804390) is N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide.
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]-4-methylbenzamide?
The canonical SMILES for N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(F)cc2)C=C(c2ccccc2)N3)cc1.
What is the InChIKey of N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide?
The InChIKey is QNWQMKLDUOUMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O/c1-16-7-9-19(10-8-16)23(32)28-24-29-25-27-21(17-5-3-2-4-6-17)15-22(31(25)30-24)18-11-13-20(26)14-12-18/h2-15,22H,1H3,(H2,27,28,29,30,32).
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]-4-methylbenzamide?
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide has a molecular weight of 425.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]-4-methylbenzamide is sourced from PubChem (CID 3804390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).