5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole

C27H28FN5O — CID 89073580

IUPAC5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole
SMILESC=CCCCn1nc(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)nc1Cc1ccc(F)cc1
InChIInChI=1S/C27H28FN5O/c1-4-5-6-15-33-27(17-22-7-11-23(28)12-8-22)30-26(31-33)14-10-21-9-13-24(25(16-21)34-3)32-18-20(2)29-19-32/h4,7-14,16,18-19H,1,5-6,15,17H2,2-3H3/b14-10+
InChIKeyHXQFSWKIWYVHLF-GXDHUFHOSA-N
MW457.55 g/mol
LogP5.65
Rot. Bonds10

About 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole

5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole (PubChem CID 89073580) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole
PubChem CID89073580
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole
SMILESC=CCCCn1nc(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)nc1Cc1ccc(F)cc1
InChIInChI=1S/C27H28FN5O/c1-4-5-6-15-33-27(17-22-7-11-23(28)12-8-22)30-26(31-33)14-10-21-9-13-24(25(16-21)34-3)32-18-20(2)29-19-32/h4,7-14,16,18-19H,1,5-6,15,17H2,2-3H3/b14-10+
InChIKeyHXQFSWKIWYVHLF-GXDHUFHOSA-N
XLogP5.65
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-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

Related Compounds

3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole
CID 67607404
(5R)-5-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 59299690
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
(E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 143143651
5-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole
CID 74396066
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
5-tert-butyl-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,2,4-oxadiazole
CID 68717820
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
(8R)-8-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 90787949
(E)-N-[(3,4-difluorophenyl)methyl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenesulfonamide
CID 25184482
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(2,4,6-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 24853006

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole (CID 89073580) is 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole is C=CCCCn1nc(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)nc1Cc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole?
The InChIKey is HXQFSWKIWYVHLF-GXDHUFHOSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-4-5-6-15-33-27(17-22-7-11-23(28)12-8-22)30-26(31-33)14-10-21-9-13-24(25(16-21)34-3)32-18-20(2)29-19-32/h4,7-14,16,18-19H,1,5-6,15,17H2,2-3H3/b14-10+.
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole?
5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole has a molecular weight of 457.55 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-pent-4-enyl-1,2,4-triazole is sourced from PubChem (CID 89073580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).