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

C22H22ClN5O — CID 135970527

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

N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide (PubChem CID 135970527) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
• PubChem CID: 135970527
• Molecular Formula: C22H22ClN5O
• Molecular Weight: 407.91 g/mol
• Exact Mass: 407.15
• IUPAC Name: N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
• SMILES: CCCC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccc(C)cc1)N2
• InChI: InChI=1S/C22H22ClN5O/c1-3-4-20(29)25-21-26-22-24-18(15-7-5-14(2)6-8-15)13-19(28(22)27-21)16-9-11-17(23)12-10-16/h5-13,19H,3-4H2,1-2H3,(H2,24,25,26,27,29)
• InChIKey: JHBCTKBKRKMMSZ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.91
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?

The IUPAC name of N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide (CID 135970527) is N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide.

What is the SMILES notation for N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?

The canonical SMILES for N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide is CCCC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccc(C)cc1)N2.

What is the InChIKey of N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?

The InChIKey is JHBCTKBKRKMMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-3-4-20(29)25-21-26-22-24-18(15-7-5-14(2)6-8-15)13-19(28(22)27-21)16-9-11-17(23)12-10-16/h5-13,19H,3-4H2,1-2H3,(H2,24,25,26,27,29).

What are the key properties of N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?

N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide has a molecular weight of 407.91 g/mol, XLogP of 5.03, 5 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-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide is sourced from PubChem (CID 135970527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).