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

C21H22ClF3N6S — CID 27390625

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

5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 27390625) has the molecular formula C21H22ClF3N6S and a molecular weight of 482.96 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 27390625
• Molecular Formula: C21H22ClF3N6S
• Molecular Weight: 482.96 g/mol
• Exact Mass: 482.13
• IUPAC Name: 5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: Cn1c(-c2ccccc2Cl)nn(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1=S
• InChI: InChI=1S/C21H22ClF3N6S/c1-28-19(16-5-2-3-6-17(16)22)27-31(20(28)32)14-29-9-4-10-30(12-11-29)18-8-7-15(13-26-18)21(23,24)25/h2-3,5-8,13H,4,9-12,14H2,1H3
• InChIKey: NUILOGJZDCPTRG-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 42.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.96
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione (CID 27390625) is 5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione.

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

The canonical SMILES for 5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione is Cn1c(-c2ccccc2Cl)nn(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1=S.

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

The InChIKey is NUILOGJZDCPTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N6S/c1-28-19(16-5-2-3-6-17(16)22)27-31(20(28)32)14-29-9-4-10-30(12-11-29)18-8-7-15(13-26-18)21(23,24)25/h2-3,5-8,13H,4,9-12,14H2,1H3.

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

5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 482.96 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 27390625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).