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

C24H17ClFN5O — CID 135970565

IUPACN-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccccc1)N2)c1ccccc1F
InChIInChI=1S/C24H17ClFN5O/c25-18-12-6-4-10-16(18)21-14-20(15-8-2-1-3-9-15)27-24-29-23(30-31(21)24)28-22(32)17-11-5-7-13-19(17)26/h1-14,21H,(H2,27,28,29,30,32)
InChIKeyQHGKKIRLWZKVKG-UHFFFAOYSA-N
MW445.89 g/mol
LogP5.38
Rot. Bonds4

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

N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzamide (PubChem CID 135970565) has the molecular formula C24H17ClFN5O and a molecular weight of 445.89 g/mol. Its IUPAC name is N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzamide
PubChem CID135970565
Molecular FormulaC24H17ClFN5O
Molecular Weight445.89 g/mol
Exact Mass445.11
IUPAC NameN-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccccc1)N2)c1ccccc1F
InChIInChI=1S/C24H17ClFN5O/c25-18-12-6-4-10-16(18)21-14-20(15-8-2-1-3-9-15)27-24-29-23(30-31(21)24)28-22(32)17-11-5-7-13-19(17)26/h1-14,21H,(H2,27,28,29,30,32)
InChIKeyQHGKKIRLWZKVKG-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 N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzamide (CID 135970565) is N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzamide is O=C(Nc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccccc1)N2)c1ccccc1F.
What is the InChIKey of N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzamide?
The InChIKey is QHGKKIRLWZKVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O/c25-18-12-6-4-10-16(18)21-14-20(15-8-2-1-3-9-15)27-24-29-23(30-31(21)24)28-22(32)17-11-5-7-13-19(17)26/h1-14,21H,(H2,27,28,29,30,32).
What are the key properties of N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzamide?
N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzamide 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-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 135970565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).