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

C22H20F2N6S — CID 136737040

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

3-[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136737040) has the molecular formula C22H20F2N6S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 136737040
• Molecular Formula: C22H20F2N6S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.14
• IUPAC Name: 3-[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
• SMILES: Cc1ccccc1-n1c(-c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)F)n[nH]c1=S
• InChI: InChI=1S/C22H20F2N6S/c1-13-7-5-6-10-17(13)29-21(27-28-22(29)31)15-12-25-30-18(19(23)24)11-16(26-20(15)30)14-8-3-2-4-9-14/h2-10,12,16,18-19,26H,11H2,1H3,(H,28,31)/t16-,18-/m1/s1
• InChIKey: WOUVXPUBOWHFTO-SJLPKXTDSA-N
• XLogP: 5.46
• TPSA: 63.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	5.46
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-[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 136737040) is 3-[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 3-[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-n1c(-c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)F)n[nH]c1=S.

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

The InChIKey is WOUVXPUBOWHFTO-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H20F2N6S/c1-13-7-5-6-10-17(13)29-21(27-28-22(29)31)15-12-25-30-18(19(23)24)11-16(26-20(15)30)14-8-3-2-4-9-14/h2-10,12,16,18-19,26H,11H2,1H3,(H,28,31)/t16-,18-/m1/s1.

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

3-[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 438.51 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136737040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).