1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C26H29ClN4O3S — CID 135664677

About 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135664677) has the molecular formula C26H29ClN4O3S and a molecular weight of 513.06 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135664677
• Molecular Formula: C26H29ClN4O3S
• Molecular Weight: 513.06 g/mol
• Exact Mass: 512.16
• IUPAC Name: 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CCOc1cc(C2C(C(C)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OC(C)C
• InChI: InChI=1S/C26H29ClN4O3S/c1-6-33-22-13-18(11-12-21(22)34-15(2)3)24-23(17(5)32)16(4)28-25-29-26(30-31(24)25)35-14-19-9-7-8-10-20(19)27/h7-13,15,24H,6,14H2,1-5H3,(H,28,29,30)
• InChIKey: NVUQPJDTEXVVSI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.06
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135664677) is 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

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

The canonical SMILES for 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCOc1cc(C2C(C(C)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OC(C)C.

What is the InChIKey of 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is NVUQPJDTEXVVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3S/c1-6-33-22-13-18(11-12-21(22)34-15(2)3)24-23(17(5)32)16(4)28-25-29-26(30-31(24)25)35-14-19-9-7-8-10-20(19)27/h7-13,15,24H,6,14H2,1-5H3,(H,28,29,30).

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

1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 513.06 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135664677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).