1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone

C29H23ClFN3O2 — CID 6618654

IUPAC1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2cccc(OCc3ccc(Cl)cc3)c2)N1c1ccc(F)cc1
InChIInChI=1S/C29H23ClFN3O2/c1-20(35)28-32-34(26-7-3-2-4-8-26)29(33(28)25-16-14-24(31)15-17-25)22-6-5-9-27(18-22)36-19-21-10-12-23(30)13-11-21/h2-18,29H,19H2,1H3
InChIKeyHDCIHMHCPTVKMU-UHFFFAOYSA-N
MW499.97 g/mol
LogP6.99
Rot. Bonds7

About 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone

1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 6618654) has the molecular formula C29H23ClFN3O2 and a molecular weight of 499.97 g/mol. Its IUPAC name is 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID6618654
Molecular FormulaC29H23ClFN3O2
Molecular Weight499.97 g/mol
Exact Mass499.15
IUPAC Name1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2cccc(OCc3ccc(Cl)cc3)c2)N1c1ccc(F)cc1
InChIInChI=1S/C29H23ClFN3O2/c1-20(35)28-32-34(26-7-3-2-4-8-26)29(33(28)25-16-14-24(31)15-17-25)22-6-5-9-27(18-22)36-19-21-10-12-23(30)13-11-21/h2-18,29H,19H2,1H3
InChIKeyHDCIHMHCPTVKMU-UHFFFAOYSA-N
XLogP6.99
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone 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 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 6618654) is 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2)C(c2cccc(OCc3ccc(Cl)cc3)c2)N1c1ccc(F)cc1.
What is the InChIKey of 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is HDCIHMHCPTVKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O2/c1-20(35)28-32-34(26-7-3-2-4-8-26)29(33(28)25-16-14-24(31)15-17-25)22-6-5-9-27(18-22)36-19-21-10-12-23(30)13-11-21/h2-18,29H,19H2,1H3.
What are the key properties of 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 499.97 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 6618654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).