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

C23H21Cl2FN4O2S — CID 135663353

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

propan-2-yl 7-(2-chloro-6-fluorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135663353) has the molecular formula C23H21Cl2FN4O2S and a molecular weight of 507.42 g/mol. Its IUPAC name is propan-2-yl 7-(2-chloro-6-fluorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-(2-chloro-6-fluorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135663353
• Molecular Formula: C23H21Cl2FN4O2S
• Molecular Weight: 507.42 g/mol
• Exact Mass: 506.07
• IUPAC Name: propan-2-yl 7-(2-chloro-6-fluorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2c(F)cccc2Cl)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C23H21Cl2FN4O2S/c1-12(2)32-21(31)18-13(3)27-22-28-23(33-11-14-7-4-5-8-15(14)24)29-30(22)20(18)19-16(25)9-6-10-17(19)26/h4-10,12,20H,11H2,1-3H3,(H,27,28,29)
• InChIKey: VYRZULUMULQKPL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 7-(2-chloro-6-fluorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135663353) is propan-2-yl 7-(2-chloro-6-fluorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 7-(2-chloro-6-fluorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2c(F)cccc2Cl)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is VYRZULUMULQKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN4O2S/c1-12(2)32-21(31)18-13(3)27-22-28-23(33-11-14-7-4-5-8-15(14)24)29-30(22)20(18)19-16(25)9-6-10-17(19)26/h4-10,12,20H,11H2,1-3H3,(H,27,28,29).

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

propan-2-yl 7-(2-chloro-6-fluorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 507.42 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-(2-chloro-6-fluorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135663353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).