N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide

C24H23FN4O2S — CID 19490728

About N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide

N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19490728) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
• PubChem CID: 19490728
• Molecular Formula: C24H23FN4O2S
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.15
• IUPAC Name: N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
• SMILES: Cc1cc(C)c(C)c(OCc2csc(C(=O)Nc3ncn(Cc4ccccc4F)n3)c2)c1
• InChI: InChI=1S/C24H23FN4O2S/c1-15-8-16(2)17(3)21(9-15)31-12-18-10-22(32-13-18)23(30)27-24-26-14-29(28-24)11-19-6-4-5-7-20(19)25/h4-10,13-14H,11-12H2,1-3H3,(H,27,28,30)
• InChIKey: RNLULHCCKWRJAF-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide (CID 19490728) is N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide is Cc1cc(C)c(C)c(OCc2csc(C(=O)Nc3ncn(Cc4ccccc4F)n3)c2)c1.

What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide?

The InChIKey is RNLULHCCKWRJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-15-8-16(2)17(3)21(9-15)31-12-18-10-22(32-13-18)23(30)27-24-26-14-29(28-24)11-19-6-4-5-7-20(19)25/h4-10,13-14H,11-12H2,1-3H3,(H,27,28,30).

What are the key properties of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide?

N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19490728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).