3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole

C48H48F2N10 — CID 160521184

IUPAC3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole
SMILESCc1cn(-c2ccc(/C=C/c3nnc([C@@H](C)c4ccc(F)cc4)n3C)cc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nnc([C@H](C)c4ccc(F)cc4)n3C)cc2C)cn1
InChIInChI=1S/2C24H24FN5/c2*1-16-13-19(5-11-22(16)30-14-17(2)26-15-30)6-12-23-27-28-24(29(23)4)18(3)20-7-9-21(25)10-8-20/h2*5-15,18H,1-4H3/b2*12-6+/t2*18-/m10/s1
InChIKeyQUHAVERBJIERHX-VRROCMCJSA-N
MW802.98 g/mol
LogP10.16
Rot. Bonds10

About 3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole

3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole (PubChem CID 160521184) has the molecular formula C48H48F2N10 and a molecular weight of 802.98 g/mol. Its IUPAC name is 3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole
PubChem CID160521184
Molecular FormulaC48H48F2N10
Molecular Weight802.98 g/mol
Exact Mass802.40
IUPAC Name3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole
SMILESCc1cn(-c2ccc(/C=C/c3nnc([C@@H](C)c4ccc(F)cc4)n3C)cc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nnc([C@H](C)c4ccc(F)cc4)n3C)cc2C)cn1
InChIInChI=1S/2C24H24FN5/c2*1-16-13-19(5-11-22(16)30-14-17(2)26-15-30)6-12-23-27-28-24(29(23)4)18(3)20-7-9-21(25)10-8-20/h2*5-15,18H,1-4H3/b2*12-6+/t2*18-/m10/s1
InChIKeyQUHAVERBJIERHX-VRROCMCJSA-N
XLogP10.16
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.98
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole?
The IUPAC name of 3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole (CID 160521184) is 3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole?
The canonical SMILES for 3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole is Cc1cn(-c2ccc(/C=C/c3nnc([C@@H](C)c4ccc(F)cc4)n3C)cc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nnc([C@H](C)c4ccc(F)cc4)n3C)cc2C)cn1.
What is the InChIKey of 3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole?
The InChIKey is QUHAVERBJIERHX-VRROCMCJSA-N. The full InChI is InChI=1S/2C24H24FN5/c2*1-16-13-19(5-11-22(16)30-14-17(2)26-15-30)6-12-23-27-28-24(29(23)4)18(3)20-7-9-21(25)10-8-20/h2*5-15,18H,1-4H3/b2*12-6+/t2*18-/m10/s1.
What are the key properties of 3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole?
3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole has a molecular weight of 802.98 g/mol, XLogP of 10.16, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole;3-[(1R)-1-(4-fluorophenyl)ethyl]-4-methyl-5-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-triazole is sourced from PubChem (CID 160521184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).