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

C25H19ClFN5O2 — CID 3681576

IUPACN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(F)cc2)C=C(c2ccc(Cl)cc2)N3)cc1
InChIInChI=1S/C25H19ClFN5O2/c1-34-20-12-6-17(7-13-20)23(33)29-24-30-25-28-21(15-2-8-18(26)9-3-15)14-22(32(25)31-24)16-4-10-19(27)11-5-16/h2-14,22H,1H3,(H2,28,29,30,31,33)
InChIKeyLOXYLUSEEKZRME-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]-4-methoxybenzamide

N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methoxybenzamide (PubChem CID 3681576) 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]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methoxybenzamide
PubChem CID3681576
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]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(F)cc2)C=C(c2ccc(Cl)cc2)N3)cc1
InChIInChI=1S/C25H19ClFN5O2/c1-34-20-12-6-17(7-13-20)23(33)29-24-30-25-28-21(15-2-8-18(26)9-3-15)14-22(32(25)31-24)16-4-10-19(27)11-5-16/h2-14,22H,1H3,(H2,28,29,30,31,33)
InChIKeyLOXYLUSEEKZRME-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]-4-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]-4-methoxybenzamide (CID 3681576) is N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-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]-4-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]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(F)cc2)C=C(c2ccc(Cl)cc2)N3)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-methoxybenzamide?
The InChIKey is LOXYLUSEEKZRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O2/c1-34-20-12-6-17(7-13-20)23(33)29-24-30-25-28-21(15-2-8-18(26)9-3-15)14-22(32(25)31-24)16-4-10-19(27)11-5-16/h2-14,22H,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]-4-methoxybenzamide?
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-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]-4-methoxybenzamide is sourced from PubChem (CID 3681576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).