7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H20N6O4S — CID 135704133

About 7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135704133) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135704133
• Molecular Formula: C21H20N6O4S
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.13
• IUPAC Name: 7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)c1
• InChI: InChI=1S/C21H20N6O4S/c1-12-17(19(22)28)18(14-4-3-5-16(10-14)31-2)26-20(23-12)24-21(25-26)32-11-13-6-8-15(9-7-13)27(29)30/h3-10,18H,11H2,1-2H3,(H2,22,28)(H,23,24,25)
• InChIKey: QALZQBSZAXPISK-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 138.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.50
LogP ≤ 5	3.26
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 7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135704133) is 7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)c1.

What is the InChIKey of 7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is QALZQBSZAXPISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S/c1-12-17(19(22)28)18(14-4-3-5-16(10-14)31-2)26-20(23-12)24-21(25-26)32-11-13-6-8-15(9-7-13)27(29)30/h3-10,18H,11H2,1-2H3,(H2,22,28)(H,23,24,25).

What are the key properties of 7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 452.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135704133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).