7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H24FN5OS — CID 135656525

About 7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135656525) has the molecular formula C27H24FN5OS and a molecular weight of 485.59 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135656525
• Molecular Formula: C27H24FN5OS
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.17
• IUPAC Name: 7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2F)n2nc(SCc3cccc(C)c3)nc2N1
• InChI: InChI=1S/C27H24FN5OS/c1-17-9-8-10-19(15-17)16-35-27-31-26-29-18(2)23(25(34)30-20-11-4-3-5-12-20)24(33(26)32-27)21-13-6-7-14-22(21)28/h3-15,24H,16H2,1-2H3,(H,30,34)(H,29,31,32)
• InChIKey: XOZZOWTTXBXWFY-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135656525) is 7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2F)n2nc(SCc3cccc(C)c3)nc2N1.

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

The InChIKey is XOZZOWTTXBXWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5OS/c1-17-9-8-10-19(15-17)16-35-27-31-26-29-18(2)23(25(34)30-20-11-4-3-5-12-20)24(33(26)32-27)21-13-6-7-14-22(21)28/h3-15,24H,16H2,1-2H3,(H,30,34)(H,29,31,32).

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

7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135656525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).