[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

C21H17FN4O2S — CID 3924515

IUPAC[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(-c2nc(NCc3ccc(F)cc3)n(C(=O)c3cccs3)n2)cc1
InChIInChI=1S/C21H17FN4O2S/c1-28-17-10-6-15(7-11-17)19-24-21(23-13-14-4-8-16(22)9-5-14)26(25-19)20(27)18-3-2-12-29-18/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyNHTJGHNSKLHMOJ-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.45
Rot. Bonds6

About [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 3924515) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID3924515
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(-c2nc(NCc3ccc(F)cc3)n(C(=O)c3cccs3)n2)cc1
InChIInChI=1S/C21H17FN4O2S/c1-28-17-10-6-15(7-11-17)19-24-21(23-13-14-4-8-16(22)9-5-14)26(25-19)20(27)18-3-2-12-29-18/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyNHTJGHNSKLHMOJ-UHFFFAOYSA-N
XLogP4.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 3924515) is [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is COc1ccc(-c2nc(NCc3ccc(F)cc3)n(C(=O)c3cccs3)n2)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is NHTJGHNSKLHMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-28-17-10-6-15(7-11-17)19-24-21(23-13-14-4-8-16(22)9-5-14)26(25-19)20(27)18-3-2-12-29-18/h2-12H,13H2,1H3,(H,23,24,25).
What are the key properties of [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 408.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 3924515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).