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

C24H17ClFN5O — CID 135546862

IUPAC4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClFN5O/c25-18-10-6-17(7-11-18)22(32)28-23-29-24-27-20(15-4-2-1-3-5-15)14-21(31(24)30-23)16-8-12-19(26)13-9-16/h1-14,21H,(H2,27,28,29,30,32)
InChIKeyPBSBEZISDRRSSI-UHFFFAOYSA-N
MW445.89 g/mol
LogP5.38
Rot. Bonds4

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

4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 135546862) has the molecular formula C24H17ClFN5O and a molecular weight of 445.89 g/mol. Its IUPAC name is 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
PubChem CID135546862
Molecular FormulaC24H17ClFN5O
Molecular Weight445.89 g/mol
Exact Mass445.11
IUPAC Name4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClFN5O/c25-18-10-6-17(7-11-18)22(32)28-23-29-24-27-20(15-4-2-1-3-5-15)14-21(31(24)30-23)16-8-12-19(26)13-9-16/h1-14,21H,(H2,27,28,29,30,32)
InChIKeyPBSBEZISDRRSSI-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (CID 135546862) is 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is O=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The InChIKey is PBSBEZISDRRSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O/c25-18-10-6-17(7-11-18)22(32)28-23-29-24-27-20(15-4-2-1-3-5-15)14-21(31(24)30-23)16-8-12-19(26)13-9-16/h1-14,21H,(H2,27,28,29,30,32).
What are the key properties of 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
4-chloro-N-[7-(4-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 4-chloro-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 135546862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).