N-(2-hydroxyethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

C20H22F3N7O4S — CID 118640728

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

N-(2-hydroxyethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640728) has the molecular formula C20H22F3N7O4S and a molecular weight of 513.50 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 118640728
• Molecular Formula: C20H22F3N7O4S
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.14
• IUPAC Name: N-(2-hydroxyethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCc2nnc(C(=O)NCCO)s2)nn1
• InChI: InChI=1S/C20H22F3N7O4S/c21-20(22,23)34-14-5-3-4-13(10-14)11-25-17(32)15-12-30(29-26-15)8-2-1-6-16-27-28-19(35-16)18(33)24-7-9-31/h3-5,10,12,31H,1-2,6-9,11H2,(H,24,33)(H,25,32)
• InChIKey: IZLDWDJFCOWQGX-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 144.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
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 N-(2-hydroxyethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(2-hydroxyethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640728) is N-(2-hydroxyethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(2-hydroxyethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCc2nnc(C(=O)NCCO)s2)nn1.

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

The InChIKey is IZLDWDJFCOWQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O4S/c21-20(22,23)34-14-5-3-4-13(10-14)11-25-17(32)15-12-30(29-26-15)8-2-1-6-16-27-28-19(35-16)18(33)24-7-9-31/h3-5,10,12,31H,1-2,6-9,11H2,(H,24,33)(H,25,32).

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

N-(2-hydroxyethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 513.50 g/mol, XLogP of 1.70, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).