N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

C24H17ClFN5O — CID 135970604

IUPACN-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESO=C(Nc1nc2n(n1)C(c1c(F)cccc1Cl)C=C(c1ccccc1)N2)c1ccccc1
InChIInChI=1S/C24H17ClFN5O/c25-17-12-7-13-18(26)21(17)20-14-19(15-8-3-1-4-9-15)27-24-29-23(30-31(20)24)28-22(32)16-10-5-2-6-11-16/h1-14,20H,(H2,27,28,29,30,32)
InChIKeyGRRFMOZMCXDEAY-UHFFFAOYSA-N
MW445.89 g/mol
LogP5.38
Rot. Bonds4

About N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 135970604) has the molecular formula C24H17ClFN5O and a molecular weight of 445.89 g/mol. Its IUPAC name is N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
PubChem CID135970604
Molecular FormulaC24H17ClFN5O
Molecular Weight445.89 g/mol
Exact Mass445.11
IUPAC NameN-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESO=C(Nc1nc2n(n1)C(c1c(F)cccc1Cl)C=C(c1ccccc1)N2)c1ccccc1
InChIInChI=1S/C24H17ClFN5O/c25-17-12-7-13-18(26)21(17)20-14-19(15-8-3-1-4-9-15)27-24-29-23(30-31(20)24)28-22(32)16-10-5-2-6-11-16/h1-14,20H,(H2,27,28,29,30,32)
InChIKeyGRRFMOZMCXDEAY-UHFFFAOYSA-N
XLogP5.38
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.89
LogP ≤ 55.38
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
(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
4-fluoro-N-(5-methyl-7-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2931486

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The IUPAC name of N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (CID 135970604) is N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.
What is the SMILES notation for N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The canonical SMILES for N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is O=C(Nc1nc2n(n1)C(c1c(F)cccc1Cl)C=C(c1ccccc1)N2)c1ccccc1.
What is the InChIKey of N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The InChIKey is GRRFMOZMCXDEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O/c25-17-12-7-13-18(26)21(17)20-14-19(15-8-3-1-4-9-15)27-24-29-23(30-31(20)24)28-22(32)16-10-5-2-6-11-16/h1-14,20H,(H2,27,28,29,30,32).
What are the key properties of N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide has a molecular weight of 445.89 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 135970604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).