4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione

C21H23F3N6S2 — CID 27390684

About 4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione

4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 27390684) has the molecular formula C21H23F3N6S2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 27390684
• Molecular Formula: C21H23F3N6S2
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.14
• IUPAC Name: 4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: FC(F)(F)c1ccc(N2CCCN(Cn3nc(-c4cccs4)n(C4CC4)c3=S)CC2)nc1
• InChI: InChI=1S/C21H23F3N6S2/c22-21(23,24)15-4-7-18(25-13-15)28-9-2-8-27(10-11-28)14-29-20(31)30(16-5-6-16)19(26-29)17-3-1-12-32-17/h1,3-4,7,12-13,16H,2,5-6,8-11,14H2
• InChIKey: VOZHXMRQGXZUIY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 42.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione (CID 27390684) is 4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione.

What is the SMILES notation for 4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione?

The canonical SMILES for 4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione is FC(F)(F)c1ccc(N2CCCN(Cn3nc(-c4cccs4)n(C4CC4)c3=S)CC2)nc1.

What is the InChIKey of 4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione?

The InChIKey is VOZHXMRQGXZUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6S2/c22-21(23,24)15-4-7-18(25-13-15)28-9-2-8-27(10-11-28)14-29-20(31)30(16-5-6-16)19(26-29)17-3-1-12-32-17/h1,3-4,7,12-13,16H,2,5-6,8-11,14H2.

What are the key properties of 4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione?

4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 480.59 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 27390684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).