methyl (7S)-7-(2,3-dichlorophenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C15H14Cl2N4O2 — CID 136676095

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

methyl (7S)-7-(2,3-dichlorophenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136676095) has the molecular formula C15H14Cl2N4O2 and a molecular weight of 353.21 g/mol. Its IUPAC name is methyl (7S)-7-(2,3-dichlorophenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-7-(2,3-dichlorophenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136676095
• Molecular Formula: C15H14Cl2N4O2
• Molecular Weight: 353.21 g/mol
• Exact Mass: 352.05
• IUPAC Name: methyl (7S)-7-(2,3-dichlorophenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2cccc(Cl)c2Cl)n2ncnc2N1
• InChI: InChI=1S/C15H14Cl2N4O2/c1-3-10-11(14(22)23-2)13(21-15(20-10)18-7-19-21)8-5-4-6-9(16)12(8)17/h4-7,13H,3H2,1-2H3,(H,18,19,20)/t13-/m1/s1
• InChIKey: UJIDBSJEBINKOI-CYBMUJFWSA-N
• XLogP: 3.44
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.21
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-7-(2,3-dichlorophenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136676095) is methyl (7S)-7-(2,3-dichlorophenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (7S)-7-(2,3-dichlorophenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2cccc(Cl)c2Cl)n2ncnc2N1.

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

The InChIKey is UJIDBSJEBINKOI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H14Cl2N4O2/c1-3-10-11(14(22)23-2)13(21-15(20-10)18-7-19-21)8-5-4-6-9(16)12(8)17/h4-7,13H,3H2,1-2H3,(H,18,19,20)/t13-/m1/s1.

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

methyl (7S)-7-(2,3-dichlorophenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 353.21 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-7-(2,3-dichlorophenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136676095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).