1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone

C21H18FN3OS — CID 5222768

IUPAC1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2ccc(C)s2)N1c1ccc(F)cc1
InChIInChI=1S/C21H18FN3OS/c1-14-8-13-19(27-14)21-24(17-11-9-16(22)10-12-17)20(15(2)26)23-25(21)18-6-4-3-5-7-18/h3-13,21H,1-2H3
InChIKeyYINDKLIKTDWVQF-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.12
Rot. Bonds4

About 1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone

1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 5222768) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID5222768
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2ccc(C)s2)N1c1ccc(F)cc1
InChIInChI=1S/C21H18FN3OS/c1-14-8-13-19(27-14)21-24(17-11-9-16(22)10-12-17)20(15(2)26)23-25(21)18-6-4-3-5-7-18/h3-13,21H,1-2H3
InChIKeyYINDKLIKTDWVQF-UHFFFAOYSA-N
XLogP5.12
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 5222768) is 1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2)C(c2ccc(C)s2)N1c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is YINDKLIKTDWVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-14-8-13-19(27-14)21-24(17-11-9-16(22)10-12-17)20(15(2)26)23-25(21)18-6-4-3-5-7-18/h3-13,21H,1-2H3.
What are the key properties of 1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 379.46 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 5222768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).