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

C25H19ClFN5O2 — CID 3839542

IUPACN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C25H19ClFN5O2/c1-34-22-5-3-2-4-19(22)23(33)29-24-30-25-28-20(15-6-10-17(26)11-7-15)14-21(32(25)31-24)16-8-12-18(27)13-9-16/h2-14,21H,1H3,(H2,28,29,30,31,33)
InChIKeyAONPLMAQXYPUKW-UHFFFAOYSA-N
MW475.91 g/mol
LogP5.39
Rot. Bonds5

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

N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide (PubChem CID 3839542) has the molecular formula C25H19ClFN5O2 and a molecular weight of 475.91 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]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
PubChem CID3839542
Molecular FormulaC25H19ClFN5O2
Molecular Weight475.91 g/mol
Exact Mass475.12
IUPAC NameN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C25H19ClFN5O2/c1-34-22-5-3-2-4-19(22)23(33)29-24-30-25-28-20(15-6-10-17(26)11-7-15)14-21(32(25)31-24)16-8-12-18(27)13-9-16/h2-14,21H,1H3,(H2,28,29,30,31,33)
InChIKeyAONPLMAQXYPUKW-UHFFFAOYSA-N
XLogP5.39
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.91
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-2-methoxybenzamide?
The IUPAC name of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide (CID 3839542) is N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide.
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]-2-methoxybenzamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2.
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]-2-methoxybenzamide?
The InChIKey is AONPLMAQXYPUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O2/c1-34-22-5-3-2-4-19(22)23(33)29-24-30-25-28-20(15-6-10-17(26)11-7-15)14-21(32(25)31-24)16-8-12-18(27)13-9-16/h2-14,21H,1H3,(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]-2-methoxybenzamide?
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide has a molecular weight of 475.91 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2-methoxybenzamide is sourced from PubChem (CID 3839542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).