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

C27H23ClN6O3S — CID 135610750

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

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135610750) has the molecular formula C27H23ClN6O3S and a molecular weight of 547.04 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135610750
• Molecular Formula: C27H23ClN6O3S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.12
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)C(c2ccc([N+](=O)[O-])cc2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C27H23ClN6O3S/c1-16-7-3-6-10-22(16)30-25(35)23-17(2)29-26-31-27(38-15-19-8-4-5-9-21(19)28)32-33(26)24(23)18-11-13-20(14-12-18)34(36)37/h3-14,24H,15H2,1-2H3,(H,30,35)(H,29,31,32)
• InChIKey: UEVYTOWOLDTIDQ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
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 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135610750) is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2ccc([N+](=O)[O-])cc2)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is UEVYTOWOLDTIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O3S/c1-16-7-3-6-10-22(16)30-25(35)23-17(2)29-26-31-27(38-15-19-8-4-5-9-21(19)28)32-33(26)24(23)18-11-13-20(14-12-18)34(36)37/h3-14,24H,15H2,1-2H3,(H,30,35)(H,29,31,32).

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

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 547.04 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135610750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).