N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide

C21H16ClFN4O2S — CID 19495129

About N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide

N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19495129) has the molecular formula C21H16ClFN4O2S and a molecular weight of 442.90 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
• PubChem CID: 19495129
• Molecular Formula: C21H16ClFN4O2S
• Molecular Weight: 442.90 g/mol
• Exact Mass: 442.07
• IUPAC Name: N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
• SMILES: O=C(Nc1ncn(Cc2ccccc2Cl)n1)c1cc(COc2ccccc2F)cs1
• InChI: InChI=1S/C21H16ClFN4O2S/c22-16-6-2-1-5-15(16)10-27-13-24-21(26-27)25-20(28)19-9-14(12-30-19)11-29-18-8-4-3-7-17(18)23/h1-9,12-13H,10-11H2,(H,25,26,28)
• InChIKey: AFTJEJVNCLYVTJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.90
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide (CID 19495129) is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide is O=C(Nc1ncn(Cc2ccccc2Cl)n1)c1cc(COc2ccccc2F)cs1.

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

The InChIKey is AFTJEJVNCLYVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2S/c22-16-6-2-1-5-15(16)10-27-13-24-21(26-27)25-20(28)19-9-14(12-30-19)11-29-18-8-4-3-7-17(18)23/h1-9,12-13H,10-11H2,(H,25,26,28).

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

N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 442.90 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19495129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).