N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H28N6O4S — CID 135662824

About N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662824) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662824
• Molecular Formula: C25H28N6O4S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OC)c([N+](=O)[O-])c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C25H28N6O4S/c1-6-12-36-25-28-24-26-16(4)21(23(32)27-18-9-7-8-14(2)15(18)3)22(30(24)29-25)17-10-11-20(35-5)19(13-17)31(33)34/h7-11,13,22H,6,12H2,1-5H3,(H,27,32)(H,26,28,29)
• InChIKey: KZFNXALALXVNRI-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	5.24
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 N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662824) is N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OC)c([N+](=O)[O-])c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

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

The InChIKey is KZFNXALALXVNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-6-12-36-25-28-24-26-16(4)21(23(32)27-18-9-7-8-14(2)15(18)3)22(30(24)29-25)17-10-11-20(35-5)19(13-17)31(33)34/h7-11,13,22H,6,12H2,1-5H3,(H,27,32)(H,26,28,29).

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

N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).