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

C22H23ClN4O2S2 — CID 135663755

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

propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135663755) has the molecular formula C22H23ClN4O2S2 and a molecular weight of 475.04 g/mol. Its IUPAC name is propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135663755
• Molecular Formula: C22H23ClN4O2S2
• Molecular Weight: 475.04 g/mol
• Exact Mass: 474.10
• IUPAC Name: propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2sccc2C)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C22H23ClN4O2S2/c1-12(2)29-20(28)17-14(4)24-21-25-22(31-11-15-7-5-6-8-16(15)23)26-27(21)18(17)19-13(3)9-10-30-19/h5-10,12,18H,11H2,1-4H3,(H,24,25,26)
• InChIKey: CLSIBVMLKDJSTO-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.04
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135663755) is propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2sccc2C)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is CLSIBVMLKDJSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S2/c1-12(2)29-20(28)17-14(4)24-21-25-22(31-11-15-7-5-6-8-16(15)23)26-27(21)18(17)19-13(3)9-10-30-19/h5-10,12,18H,11H2,1-4H3,(H,24,25,26).

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

propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 475.04 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135663755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).