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

C16H16Cl2N4O2S — CID 135773748

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

methyl 7-(2,3-dichlorophenyl)-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135773748) has the molecular formula C16H16Cl2N4O2S and a molecular weight of 399.30 g/mol. Its IUPAC name is methyl 7-(2,3-dichlorophenyl)-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(2,3-dichlorophenyl)-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135773748
• Molecular Formula: C16H16Cl2N4O2S
• Molecular Weight: 399.30 g/mol
• Exact Mass: 398.04
• IUPAC Name: methyl 7-(2,3-dichlorophenyl)-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)C(c2cccc(Cl)c2Cl)n2nc(SC)nc2N1
• InChI: InChI=1S/C16H16Cl2N4O2S/c1-4-10-11(14(23)24-2)13(8-6-5-7-9(17)12(8)18)22-15(19-10)20-16(21-22)25-3/h5-7,13H,4H2,1-3H3,(H,19,20,21)
• InChIKey: KLYCTMSYSZVRDZ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.30
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 7-(2,3-dichlorophenyl)-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135773748) is methyl 7-(2,3-dichlorophenyl)-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-(2,3-dichlorophenyl)-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2cccc(Cl)c2Cl)n2nc(SC)nc2N1.

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

The InChIKey is KLYCTMSYSZVRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O2S/c1-4-10-11(14(23)24-2)13(8-6-5-7-9(17)12(8)18)22-15(19-10)20-16(21-22)25-3/h5-7,13H,4H2,1-3H3,(H,19,20,21).

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

methyl 7-(2,3-dichlorophenyl)-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 399.30 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(2,3-dichlorophenyl)-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135773748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).