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

C22H19FN4O2S — CID 19469522

IUPAC4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
SMILESCc1ccc(Cn2cnc(NC(=O)c3cc(COc4ccc(F)cc4)cs3)n2)cc1
InChIInChI=1S/C22H19FN4O2S/c1-15-2-4-16(5-3-15)11-27-14-24-22(26-27)25-21(28)20-10-17(13-30-20)12-29-19-8-6-18(23)7-9-19/h2-10,13-14H,11-12H2,1H3,(H,25,26,28)
InChIKeyPTPARLNLJFBMCN-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.67
Rot. Bonds7

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

4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide (PubChem CID 19469522) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
PubChem CID19469522
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
SMILESCc1ccc(Cn2cnc(NC(=O)c3cc(COc4ccc(F)cc4)cs3)n2)cc1
InChIInChI=1S/C22H19FN4O2S/c1-15-2-4-16(5-3-15)11-27-14-24-22(26-27)25-21(28)20-10-17(13-30-20)12-29-19-8-6-18(23)7-9-19/h2-10,13-14H,11-12H2,1H3,(H,25,26,28)
InChIKeyPTPARLNLJFBMCN-UHFFFAOYSA-N
XLogP4.67
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide (CID 19469522) is 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide is Cc1ccc(Cn2cnc(NC(=O)c3cc(COc4ccc(F)cc4)cs3)n2)cc1.
What is the InChIKey of 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The InChIKey is PTPARLNLJFBMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-15-2-4-16(5-3-15)11-27-14-24-22(26-27)25-21(28)20-10-17(13-30-20)12-29-19-8-6-18(23)7-9-19/h2-10,13-14H,11-12H2,1H3,(H,25,26,28).
What are the key properties of 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19469522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).