N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C21H26FN5OS — CID 18269386

About N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 18269386) has the molecular formula C21H26FN5OS and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
• PubChem CID: 18269386
• Molecular Formula: C21H26FN5OS
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.18
• IUPAC Name: N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
• SMILES: CC(C)N(CCNC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)C(C)C
• InChI: InChI=1S/C21H26FN5OS/c1-14(2)26(15(3)4)12-11-23-21(28)19-24-20(18-6-5-13-29-18)27(25-19)17-9-7-16(22)8-10-17/h5-10,13-15H,11-12H2,1-4H3,(H,23,28)
• InChIKey: FVXOFPJAWSIQJC-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 18269386) is N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CC(C)N(CCNC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)C(C)C.

What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?

The InChIKey is FVXOFPJAWSIQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5OS/c1-14(2)26(15(3)4)12-11-23-21(28)19-24-20(18-6-5-13-29-18)27(25-19)17-9-7-16(22)8-10-17/h5-10,13-15H,11-12H2,1-4H3,(H,23,28).

What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?

N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 18269386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).