3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione

C23H22F2N6S — CID 136737045

About 3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione

3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136737045) has the molecular formula C23H22F2N6S and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 136737045
• Molecular Formula: C23H22F2N6S
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.16
• IUPAC Name: 3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
• SMILES: Cc1ccc(-n2c(-c3cnn4c3N[C@H](c3ccccc3)C[C@H]4C(F)F)n[nH]c2=S)c(C)c1
• InChI: InChI=1S/C23H22F2N6S/c1-13-8-9-18(14(2)10-13)30-22(28-29-23(30)32)16-12-26-31-19(20(24)25)11-17(27-21(16)31)15-6-4-3-5-7-15/h3-10,12,17,19-20,27H,11H2,1-2H3,(H,29,32)/t17-,19-/m0/s1
• InChIKey: LJXGBAVMQFCCRK-HKUYNNGSSA-N
• XLogP: 5.77
• TPSA: 63.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione (CID 136737045) is 3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3cnn4c3N[C@H](c3ccccc3)C[C@H]4C(F)F)n[nH]c2=S)c(C)c1.

What is the InChIKey of 3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?

The InChIKey is LJXGBAVMQFCCRK-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H22F2N6S/c1-13-8-9-18(14(2)10-13)30-22(28-29-23(30)32)16-12-26-31-19(20(24)25)11-17(27-21(16)31)15-6-4-3-5-7-15/h3-10,12,17,19-20,27H,11H2,1-2H3,(H,29,32)/t17-,19-/m0/s1.

What are the key properties of 3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?

3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 452.53 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136737045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).