propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H17ClN4O2 — CID 135827433

About propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135827433) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135827433
• Molecular Formula: C16H17ClN4O2
• Molecular Weight: 332.79 g/mol
• Exact Mass: 332.10
• IUPAC Name: propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc(Cl)c1
• InChI: InChI=1S/C16H17ClN4O2/c1-3-7-23-15(22)13-10(2)20-16-18-9-19-21(16)14(13)11-5-4-6-12(17)8-11/h4-6,8-9,14H,3,7H2,1-2H3,(H,18,19,20)
• InChIKey: FTHWERMNLYPZKU-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.79
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135827433) is propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc(Cl)c1.

What is the InChIKey of propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is FTHWERMNLYPZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-3-7-23-15(22)13-10(2)20-16-18-9-19-21(16)14(13)11-5-4-6-12(17)8-11/h4-6,8-9,14H,3,7H2,1-2H3,(H,18,19,20).

What are the key properties of propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 332.79 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135827433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).