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

C24H16ClF2N5O — CID 3473047

IUPACN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(F)cc1
InChIInChI=1S/C24H16ClF2N5O/c25-17-7-1-14(2-8-17)20-13-21(15-3-9-18(26)10-4-15)32-24(28-20)30-23(31-32)29-22(33)16-5-11-19(27)12-6-16/h1-13,21H,(H2,28,29,30,31,33)
InChIKeyGKMHNICUWXRSMF-UHFFFAOYSA-N
MW463.88 g/mol
LogP5.52
Rot. Bonds4

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

N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide (PubChem CID 3473047) has the molecular formula C24H16ClF2N5O and a molecular weight of 463.88 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
PubChem CID3473047
Molecular FormulaC24H16ClF2N5O
Molecular Weight463.88 g/mol
Exact Mass463.10
IUPAC NameN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(F)cc1
InChIInChI=1S/C24H16ClF2N5O/c25-17-7-1-14(2-8-17)20-13-21(15-3-9-18(26)10-4-15)32-24(28-20)30-23(31-32)29-22(33)16-5-11-19(27)12-6-16/h1-13,21H,(H2,28,29,30,31,33)
InChIKeyGKMHNICUWXRSMF-UHFFFAOYSA-N
XLogP5.52
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.88
LogP ≤ 55.52
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-[7-(4-chlorophenyl)-5-oxo-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 664940
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

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide (CID 3473047) is N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide is O=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(F)cc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
The InChIKey is GKMHNICUWXRSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF2N5O/c25-17-7-1-14(2-8-17)20-13-21(15-3-9-18(26)10-4-15)32-24(28-20)30-23(31-32)29-22(33)16-5-11-19(27)12-6-16/h1-13,21H,(H2,28,29,30,31,33).
What are the key properties of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide has a molecular weight of 463.88 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 3473047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).