4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine

C20H20ClFN4OS — CID 27780497

IUPAC4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESFc1ccc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C20H20ClFN4OS/c21-18-12-17(22)7-6-16(18)14-28-20-24-23-19(25-8-10-27-11-9-25)26(20)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyIHKJYUBPAZKTHY-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.25
Rot. Bonds6

About 4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine

4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 27780497) has the molecular formula C20H20ClFN4OS and a molecular weight of 418.93 g/mol. Its IUPAC name is 4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
PubChem CID27780497
Molecular FormulaC20H20ClFN4OS
Molecular Weight418.93 g/mol
Exact Mass418.10
IUPAC Name4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESFc1ccc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C20H20ClFN4OS/c21-18-12-17(22)7-6-16(18)14-28-20-24-23-19(25-8-10-27-11-9-25)26(20)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyIHKJYUBPAZKTHY-UHFFFAOYSA-N
XLogP4.25
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine 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-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (CID 27780497) is 4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is Fc1ccc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c(Cl)c1.
What is the InChIKey of 4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The InChIKey is IHKJYUBPAZKTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4OS/c21-18-12-17(22)7-6-16(18)14-28-20-24-23-19(25-8-10-27-11-9-25)26(20)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2.
What are the key properties of 4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine has a molecular weight of 418.93 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 27780497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).