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

C21H18ClN5O4S — CID 135664742

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

1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(4-hydroxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135664742) has the molecular formula C21H18ClN5O4S and a molecular weight of 471.93 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(4-hydroxy-3-nitrophenyl)-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-(4-hydroxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135664742
• Molecular Formula: C21H18ClN5O4S
• Molecular Weight: 471.93 g/mol
• Exact Mass: 471.08
• IUPAC Name: 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(4-hydroxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H18ClN5O4S/c1-11-18(12(2)28)19(13-7-8-17(29)16(9-13)27(30)31)26-20(23-11)24-21(25-26)32-10-14-5-3-4-6-15(14)22/h3-9,19,29H,10H2,1-2H3,(H,23,24,25)
• InChIKey: GRWZQIIKQLTWGP-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 123.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.93
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(4-hydroxy-3-nitrophenyl)-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-(4-hydroxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135664742) is 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(4-hydroxy-3-nitrophenyl)-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-(4-hydroxy-3-nitrophenyl)-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-(4-hydroxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(O)c([N+](=O)[O-])c1.

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

The InChIKey is GRWZQIIKQLTWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4S/c1-11-18(12(2)28)19(13-7-8-17(29)16(9-13)27(30)31)26-20(23-11)24-21(25-26)32-10-14-5-3-4-6-15(14)22/h3-9,19,29H,10H2,1-2H3,(H,23,24,25).

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

1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(4-hydroxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 471.93 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2-chlorophenyl)methylsulfanyl]-7-(4-hydroxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135664742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).