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

C21H18ClN5O3S — CID 135664741

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

1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135664741) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135664741
• Molecular Formula: C21H18ClN5O3S
• Molecular Weight: 455.93 g/mol
• Exact Mass: 455.08
• IUPAC Name: 1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H18ClN5O3S/c1-12-18(13(2)28)19(14-7-9-16(10-8-14)27(29)30)26-20(23-12)24-21(25-26)31-11-15-5-3-4-6-17(15)22/h3-10,19H,11H2,1-2H3,(H,23,24,25)
• InChIKey: AAXOJBITXMCCED-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.93
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135664741) is 1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-nitrophenyl)-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]-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is AAXOJBITXMCCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-12-18(13(2)28)19(14-7-9-16(10-8-14)27(29)30)26-20(23-12)24-21(25-26)31-11-15-5-3-4-6-17(15)22/h3-10,19H,11H2,1-2H3,(H,23,24,25).

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

1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 455.93 g/mol, XLogP of 5.01, 6 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]-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135664741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).