4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione

C21H19F3N6O2S — CID 136737094

About 4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione

4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 136737094) has the molecular formula C21H19F3N6O2S and a molecular weight of 476.48 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 136737094
• Molecular Formula: C21H19F3N6O2S
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.12
• IUPAC Name: 4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione
• SMILES: COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(-c4n[nH]c(=S)n4Cc4ccco4)c3N2)cc1
• InChI: InChI=1S/C21H19F3N6O2S/c1-31-13-6-4-12(5-7-13)16-9-17(21(22,23)24)30-18(26-16)15(10-25-30)19-27-28-20(33)29(19)11-14-3-2-8-32-14/h2-8,10,16-17,26H,9,11H2,1H3,(H,28,33)/t16-,17-/m1/s1
• InChIKey: YSFKJAYUDPYZLA-IAGOWNOFSA-N
• XLogP: 5.11
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_urea_H(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione (CID 136737094) is 4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione is COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(-c4n[nH]c(=S)n4Cc4ccco4)c3N2)cc1.

What is the InChIKey of 4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione?

The InChIKey is YSFKJAYUDPYZLA-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H19F3N6O2S/c1-31-13-6-4-12(5-7-13)16-9-17(21(22,23)24)30-18(26-16)15(10-25-30)19-27-28-20(33)29(19)11-14-3-2-8-32-14/h2-8,10,16-17,26H,9,11H2,1H3,(H,28,33)/t16-,17-/m1/s1.

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

4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 476.48 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136737094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).