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

C27H23N7O6S — CID 135594140

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

N-(2-methoxyphenyl)-5-methyl-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135594140) has the molecular formula C27H23N7O6S and a molecular weight of 573.59 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-5-methyl-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-5-methyl-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135594140
• Molecular Formula: C27H23N7O6S
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.14
• IUPAC Name: N-(2-methoxyphenyl)-5-methyl-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn2C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H23N7O6S/c1-16-23(25(35)29-21-5-3-4-6-22(21)40-2)24(18-9-13-20(14-10-18)34(38)39)32-26(28-16)30-27(31-32)41-15-17-7-11-19(12-8-17)33(36)37/h3-14,24H,15H2,1-2H3,(H,29,35)(H,28,30,31)
• InChIKey: FZBRHOPOUAAAJN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 167.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of N-(2-methoxyphenyl)-5-methyl-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135594140) is N-(2-methoxyphenyl)-5-methyl-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(2-methoxyphenyl)-5-methyl-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn2C1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is FZBRHOPOUAAAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O6S/c1-16-23(25(35)29-21-5-3-4-6-22(21)40-2)24(18-9-13-20(14-10-18)34(38)39)32-26(28-16)30-27(31-32)41-15-17-7-11-19(12-8-17)33(36)37/h3-14,24H,15H2,1-2H3,(H,29,35)(H,28,30,31).

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

N-(2-methoxyphenyl)-5-methyl-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 573.59 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-5-methyl-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135594140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).