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

C22H24F3N7O3S — CID 118640321

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

N-(cyclopropylmethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640321) has the molecular formula C22H24F3N7O3S and a molecular weight of 523.54 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 118640321
• Molecular Formula: C22H24F3N7O3S
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.16
• IUPAC Name: N-(cyclopropylmethyl)-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)NCC3CC3)s2)nn1
• InChI: InChI=1S/C22H24F3N7O3S/c23-22(24,25)35-16-5-3-4-15(10-16)12-26-19(33)17-13-32(31-28-17)9-2-1-6-18-29-30-21(36-18)20(34)27-11-14-7-8-14/h3-5,10,13-14H,1-2,6-9,11-12H2,(H,26,33)(H,27,34)
• InChIKey: NCLZFOPWFWNORM-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640321) is N-(cyclopropylmethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(cyclopropylmethyl)-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)NCC3CC3)s2)nn1.

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

The InChIKey is NCLZFOPWFWNORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3S/c23-22(24,25)35-16-5-3-4-15(10-16)12-26-19(33)17-13-32(31-28-17)9-2-1-6-18-29-30-21(36-18)20(34)27-11-14-7-8-14/h3-5,10,13-14H,1-2,6-9,11-12H2,(H,26,33)(H,27,34).

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

N-(cyclopropylmethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 523.54 g/mol, XLogP of 3.12, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).