3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole

C23H23N5O — CID 59299730

IUPAC3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole
SMILESCOc1cc(/C=C/c2n[nH]c([C@@H](C)c3ccccc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H23N5O/c1-16-14-28(15-24-16)20-11-9-18(13-21(20)29-3)10-12-22-25-23(27-26-22)17(2)19-7-5-4-6-8-19/h4-15,17H,1-3H3,(H,25,26,27)/b12-10+/t17-/m0/s1
InChIKeyAJICJFMNJWNYHY-JICACKBISA-N
MW385.47 g/mol
LogP4.63
Rot. Bonds6

About 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole

3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole (PubChem CID 59299730) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole
PubChem CID59299730
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole
SMILESCOc1cc(/C=C/c2n[nH]c([C@@H](C)c3ccccc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H23N5O/c1-16-14-28(15-24-16)20-11-9-18(13-21(20)29-3)10-12-22-25-23(27-26-22)17(2)19-7-5-4-6-8-19/h4-15,17H,1-3H3,(H,25,26,27)/b12-10+/t17-/m0/s1
InChIKeyAJICJFMNJWNYHY-JICACKBISA-N
XLogP4.63
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
5-tert-butyl-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-oxadiazole
CID 68717820
8-benzylidene-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine
CID 76624821
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol
CID 66839350
2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839114
N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960853
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one
CID 136601982
4-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 67067291
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
(4Z,5E)-5-hydroxyimino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(1-phenylethyl)imidazolidin-2-one
CID 25184856
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine
CID 46214071

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole (CID 59299730) is 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole is COc1cc(/C=C/c2n[nH]c([C@@H](C)c3ccccc3)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole?
The InChIKey is AJICJFMNJWNYHY-JICACKBISA-N. The full InChI is InChI=1S/C23H23N5O/c1-16-14-28(15-24-16)20-11-9-18(13-21(20)29-3)10-12-22-25-23(27-26-22)17(2)19-7-5-4-6-8-19/h4-15,17H,1-3H3,(H,25,26,27)/b12-10+/t17-/m0/s1.
What are the key properties of 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole?
3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole has a molecular weight of 385.47 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-[(1S)-1-phenylethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 59299730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).