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

C27H31ClN4O3S — CID 135663437

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

1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135663437) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-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-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135663437
• Molecular Formula: C27H31ClN4O3S
• Molecular Weight: 527.09 g/mol
• Exact Mass: 526.18
• IUPAC Name: 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC
• InChI: InChI=1S/C27H31ClN4O3S/c1-5-6-9-14-35-22-13-12-19(15-23(22)34-4)25-24(18(3)33)17(2)29-26-30-27(31-32(25)26)36-16-20-10-7-8-11-21(20)28/h7-8,10-13,15,25H,5-6,9,14,16H2,1-4H3,(H,29,30,31)
• InChIKey: LOUBMFHHDFECGL-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.09
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-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-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135663437) is 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-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-methoxy-4-pentoxyphenyl)-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-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC.

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

The InChIKey is LOUBMFHHDFECGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c1-5-6-9-14-35-22-13-12-19(15-23(22)34-4)25-24(18(3)33)17(2)29-26-30-27(31-32(25)26)36-16-20-10-7-8-11-21(20)28/h7-8,10-13,15,25H,5-6,9,14,16H2,1-4H3,(H,29,30,31).

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

1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 527.09 g/mol, XLogP of 6.68, 11 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-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135663437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).