1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole

C21H15F6N3 — CID 102170518

IUPAC1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole
SMILESCn1nc(/C=C/c2ccc(C(F)(F)F)cc2)nc1/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F6N3/c1-30-19(13-7-15-4-10-17(11-5-15)21(25,26)27)28-18(29-30)12-6-14-2-8-16(9-3-14)20(22,23)24/h2-13H,1H3/b12-6+,13-7+
InChIKeyGEJKNDUEVZHYNY-PWHKKFIBSA-N
MW423.36 g/mol
LogP6.19
Rot. Bonds4

About 1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole

1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole (PubChem CID 102170518) has the molecular formula C21H15F6N3 and a molecular weight of 423.36 g/mol. Its IUPAC name is 1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole
PubChem CID102170518
Molecular FormulaC21H15F6N3
Molecular Weight423.36 g/mol
Exact Mass423.12
IUPAC Name1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole
SMILESCn1nc(/C=C/c2ccc(C(F)(F)F)cc2)nc1/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F6N3/c1-30-19(13-7-15-4-10-17(11-5-15)21(25,26)27)28-18(29-30)12-6-14-2-8-16(9-3-14)20(22,23)24/h2-13H,1H3/b12-6+,13-7+
InChIKeyGEJKNDUEVZHYNY-PWHKKFIBSA-N
XLogP6.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.36
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole (CID 102170518) is 1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole is Cn1nc(/C=C/c2ccc(C(F)(F)F)cc2)nc1/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole?
The InChIKey is GEJKNDUEVZHYNY-PWHKKFIBSA-N. The full InChI is InChI=1S/C21H15F6N3/c1-30-19(13-7-15-4-10-17(11-5-15)21(25,26)27)28-18(29-30)12-6-14-2-8-16(9-3-14)20(22,23)24/h2-13H,1H3/b12-6+,13-7+.
What are the key properties of 1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole?
1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole has a molecular weight of 423.36 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole is sourced from PubChem (CID 102170518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).