methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate

C20H17ClN4O2 — CID 178162633

About methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate

methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 178162633) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
• PubChem CID: 178162633
• Molecular Formula: C20H17ClN4O2
• Molecular Weight: 380.84 g/mol
• Exact Mass: 380.10
• IUPAC Name: methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=CC(c2ccccc2Cl)n2nc(-c3ccc(C)cc3)nc2N1
• InChI: InChI=1S/C20H17ClN4O2/c1-12-7-9-13(10-8-12)18-23-20-22-16(19(26)27-2)11-17(25(20)24-18)14-5-3-4-6-15(14)21/h3-11,17H,1-2H3,(H,22,23,24)
• InChIKey: PAFUWOGDQQQJAW-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.84
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?

The IUPAC name of methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate (CID 178162633) is methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?

The canonical SMILES for methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=CC(c2ccccc2Cl)n2nc(-c3ccc(C)cc3)nc2N1.

What is the InChIKey of methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?

The InChIKey is PAFUWOGDQQQJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-12-7-9-13(10-8-12)18-23-20-22-16(19(26)27-2)11-17(25(20)24-18)14-5-3-4-6-15(14)21/h3-11,17H,1-2H3,(H,22,23,24).

What are the key properties of methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?

methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 380.84 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 178162633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).