4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline

C23H23FN6O2S — CID 652946

IUPAC4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
SMILESFc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2CC2CCCO2)cc1
InChIInChI=1S/C23H23FN6O2S/c24-17-8-10-18(11-9-17)25-13-20-26-29-23(30(20)14-19-7-4-12-31-19)33-15-21-27-28-22(32-21)16-5-2-1-3-6-16/h1-3,5-6,8-11,19,25H,4,7,12-15H2
InChIKeyGDXAVIWRDOOXMA-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.55
Rot. Bonds9

About 4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline

4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 652946) has the molecular formula C23H23FN6O2S and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID652946
Molecular FormulaC23H23FN6O2S
Molecular Weight466.54 g/mol
Exact Mass466.16
IUPAC Name4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
SMILESFc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2CC2CCCO2)cc1
InChIInChI=1S/C23H23FN6O2S/c24-17-8-10-18(11-9-17)25-13-20-26-29-23(30(20)14-19-7-4-12-31-19)33-15-21-27-28-22(32-21)16-5-2-1-3-6-16/h1-3,5-6,8-11,19,25H,4,7,12-15H2
InChIKeyGDXAVIWRDOOXMA-UHFFFAOYSA-N
XLogP4.55
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline 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 4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline (CID 652946) is 4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline is Fc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2CC2CCCO2)cc1.
What is the InChIKey of 4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is GDXAVIWRDOOXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2S/c24-17-8-10-18(11-9-17)25-13-20-26-29-23(30(20)14-19-7-4-12-31-19)33-15-21-27-28-22(32-21)16-5-2-1-3-6-16/h1-3,5-6,8-11,19,25H,4,7,12-15H2.
What are the key properties of 4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 466.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-(oxolan-2-ylmethyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 652946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).