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

C24H18Cl2FN5O — CID 135897972

IUPACN-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride
SMILESCl.O=C(Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1ccc(F)cc1
InChIInChI=1S/C24H17ClFN5O.ClH/c25-18-10-6-16(7-11-18)21-14-20(15-4-2-1-3-5-15)27-24-29-23(30-31(21)24)28-22(32)17-8-12-19(26)13-9-17;/h1-14,21H,(H2,27,28,29,30,32);1H
InChIKeyFABUVPNRYCNJGY-UHFFFAOYSA-N
MW482.35 g/mol
LogP5.80
Rot. Bonds4

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

N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride (PubChem CID 135897972) has the molecular formula C24H18Cl2FN5O and a molecular weight of 482.35 g/mol. Its IUPAC name is N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride
PubChem CID135897972
Molecular FormulaC24H18Cl2FN5O
Molecular Weight482.35 g/mol
Exact Mass481.09
IUPAC NameN-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride
SMILESCl.O=C(Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1ccc(F)cc1
InChIInChI=1S/C24H17ClFN5O.ClH/c25-18-10-6-16(7-11-18)21-14-20(15-4-2-1-3-5-15)27-24-29-23(30-31(21)24)28-22(32)17-8-12-19(26)13-9-17;/h1-14,21H,(H2,27,28,29,30,32);1H
InChIKeyFABUVPNRYCNJGY-UHFFFAOYSA-N
XLogP5.80
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.35
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 136745549
N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 136745550
4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2931712
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4615586
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 3804390
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide;hydrochloride
CID 135942064
4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 136721883
N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 136721876
N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 136722077
N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride
CID 146052394
N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide
CID 135970522
4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 3786720

Frequently Asked Questions

What is the IUPAC name of N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride?
The IUPAC name of N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride (CID 135897972) is N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride is Cl.O=C(Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1ccc(F)cc1.
What is the InChIKey of N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride?
The InChIKey is FABUVPNRYCNJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O.ClH/c25-18-10-6-16(7-11-18)21-14-20(15-4-2-1-3-5-15)27-24-29-23(30-31(21)24)28-22(32)17-8-12-19(26)13-9-17;/h1-14,21H,(H2,27,28,29,30,32);1H.
What are the key properties of N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride?
N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride has a molecular weight of 482.35 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 135897972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).