3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole

C21H18F3N5S — CID 176556160

IUPAC3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCc1ccc(/C=C/c2nnc(-c3nccn3C)n2Cc2cccs2)cc1C(F)(F)F
InChIInChI=1S/C21H18F3N5S/c1-14-5-6-15(12-17(14)21(22,23)24)7-8-18-26-27-20(19-25-9-10-28(19)2)29(18)13-16-4-3-11-30-16/h3-12H,13H2,1-2H3/b8-7+
InChIKeyNTEXSBNJVIHMCQ-BQYQJAHWSA-N
MW429.47 g/mol
LogP5.29
Rot. Bonds5

About 3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole

3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 176556160) has the molecular formula C21H18F3N5S and a molecular weight of 429.47 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID176556160
Molecular FormulaC21H18F3N5S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCc1ccc(/C=C/c2nnc(-c3nccn3C)n2Cc2cccs2)cc1C(F)(F)F
InChIInChI=1S/C21H18F3N5S/c1-14-5-6-15(12-17(14)21(22,23)24)7-8-18-26-27-20(19-25-9-10-28(19)2)29(18)13-16-4-3-11-30-16/h3-12H,13H2,1-2H3/b8-7+
InChIKeyNTEXSBNJVIHMCQ-BQYQJAHWSA-N
XLogP5.29
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 176556160) is 3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole is Cc1ccc(/C=C/c2nnc(-c3nccn3C)n2Cc2cccs2)cc1C(F)(F)F.
What is the InChIKey of 3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is NTEXSBNJVIHMCQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H18F3N5S/c1-14-5-6-15(12-17(14)21(22,23)24)7-8-18-26-27-20(19-25-9-10-28(19)2)29(18)13-16-4-3-11-30-16/h3-12H,13H2,1-2H3/b8-7+.
What are the key properties of 3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole?
3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 429.47 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)-5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 176556160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).