5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide

C24H23F3N8O3S — CID 118640428

About 5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide

5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640428) has the molecular formula C24H23F3N8O3S and a molecular weight of 560.56 g/mol. Its IUPAC name is 5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 118640428
• Molecular Formula: C24H23F3N8O3S
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.16
• IUPAC Name: 5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(NCc1ccccn1)c1cn(CCCCc2nnc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)nn1
• InChI: InChI=1S/C24H23F3N8O3S/c25-24(26,27)38-18-8-5-6-16(12-18)13-29-22(37)23-33-32-20(39-23)9-2-4-11-35-15-19(31-34-35)21(36)30-14-17-7-1-3-10-28-17/h1,3,5-8,10,12,15H,2,4,9,11,13-14H2,(H,29,37)(H,30,36)
• InChIKey: GAJMNOAQYDJVPO-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640428) is 5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccccn1)c1cn(CCCCc2nnc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)nn1.

What is the InChIKey of 5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is GAJMNOAQYDJVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O3S/c25-24(26,27)38-18-8-5-6-16(12-18)13-29-22(37)23-33-32-20(39-23)9-2-4-11-35-15-19(31-34-35)21(36)30-14-17-7-1-3-10-28-17/h1,3,5-8,10,12,15H,2,4,9,11,13-14H2,(H,29,37)(H,30,36).

What are the key properties of 5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?

5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 560.56 g/mol, XLogP of 3.31, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).