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

C23H20ClN5O2S — CID 135664918

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

methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664918) has the molecular formula C23H20ClN5O2S and a molecular weight of 465.97 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664918
• Molecular Formula: C23H20ClN5O2S
• Molecular Weight: 465.97 g/mol
• Exact Mass: 465.10
• IUPAC Name: methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1c[nH]c2ccccc12
• InChI: InChI=1S/C23H20ClN5O2S/c1-13-19(21(30)31-2)20(16-11-25-18-10-6-4-8-15(16)18)29-22(26-13)27-23(28-29)32-12-14-7-3-5-9-17(14)24/h3-11,20,25H,12H2,1-2H3,(H,26,27,28)
• InChIKey: TYWTZASUGDESBX-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.97
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664918) is methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1c[nH]c2ccccc12.

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

The InChIKey is TYWTZASUGDESBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2S/c1-13-19(21(30)31-2)20(16-11-25-18-10-6-4-8-15(16)18)29-22(26-13)27-23(28-29)32-12-14-7-3-5-9-17(14)24/h3-11,20,25H,12H2,1-2H3,(H,26,27,28).

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

methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 465.97 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).