N-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline

C25H21FN6OS — CID 654692

IUPACN-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H21FN6OS/c26-20-11-13-21(14-12-20)27-15-22-28-31-25(32(22)16-18-7-3-1-4-8-18)34-17-23-29-30-24(33-23)19-9-5-2-6-10-19/h1-14,27H,15-17H2
InChIKeyFUISXRFBUPWFRQ-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.42
Rot. Bonds9

About N-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline

N-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline (PubChem CID 654692) has the molecular formula C25H21FN6OS and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
PubChem CID654692
Molecular FormulaC25H21FN6OS
Molecular Weight472.55 g/mol
Exact Mass472.15
IUPAC NameN-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H21FN6OS/c26-20-11-13-21(14-12-20)27-15-22-28-31-25(32(22)16-18-7-3-1-4-8-18)34-17-23-29-30-24(33-23)19-9-5-2-6-10-19/h1-14,27H,15-17H2
InChIKeyFUISXRFBUPWFRQ-UHFFFAOYSA-N
XLogP5.42
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline (CID 654692) is N-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline is Fc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccccc2)cc1.
What is the InChIKey of N-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The InChIKey is FUISXRFBUPWFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6OS/c26-20-11-13-21(14-12-20)27-15-22-28-31-25(32(22)16-18-7-3-1-4-8-18)34-17-23-29-30-24(33-23)19-9-5-2-6-10-19/h1-14,27H,15-17H2.
What are the key properties of N-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
N-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline has a molecular weight of 472.55 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-benzyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 654692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).