(7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C25H20Cl2N4O2 — CID 136830723

About (7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136830723) has the molecular formula C25H20Cl2N4O2 and a molecular weight of 479.37 g/mol. Its IUPAC name is (7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: (7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 136830723
• Molecular Formula: C25H20Cl2N4O2
• Molecular Weight: 479.37 g/mol
• Exact Mass: 478.10
• IUPAC Name: (7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: COc1cc([C@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H20Cl2N4O2/c1-32-24-12-18(6-11-23(24)33-14-16-2-7-19(26)8-3-16)22-13-21(17-4-9-20(27)10-5-17)30-25-28-15-29-31(22)25/h2-13,15,22H,14H2,1H3,(H,28,29,30)/t22-/m1/s1
• InChIKey: OQAZUAWJXPVZIN-JOCHJYFZSA-N
• XLogP: 6.23
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.37
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of (7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136830723) is (7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for (7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for (7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc([C@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of (7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is OQAZUAWJXPVZIN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20Cl2N4O2/c1-32-24-12-18(6-11-23(24)33-14-16-2-7-19(26)8-3-16)22-13-21(17-4-9-20(27)10-5-17)30-25-28-15-29-31(22)25/h2-13,15,22H,14H2,1H3,(H,28,29,30)/t22-/m1/s1.

What are the key properties of (7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

(7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 479.37 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136830723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).