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

C20H20ClFN4OS — CID 1009405

IUPAC4-[[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESFc1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C20H20ClFN4OS/c21-18-12-16(22)7-6-15(18)14-28-20-24-23-19(13-25-8-10-27-11-9-25)26(20)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2
InChIKeyGFQJXNKXCXCABG-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.18
Rot. Bonds6

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

4-[[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 1009405) has the molecular formula C20H20ClFN4OS and a molecular weight of 418.93 g/mol. Its IUPAC name is 4-[[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
PubChem CID1009405
Molecular FormulaC20H20ClFN4OS
Molecular Weight418.93 g/mol
Exact Mass418.10
IUPAC Name4-[[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESFc1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C20H20ClFN4OS/c21-18-12-16(22)7-6-15(18)14-28-20-24-23-19(13-25-8-10-27-11-9-25)26(20)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2
InChIKeyGFQJXNKXCXCABG-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine (CID 1009405) is 4-[[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine is Fc1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c(Cl)c1.
What is the InChIKey of 4-[[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The InChIKey is GFQJXNKXCXCABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4OS/c21-18-12-16(22)7-6-15(18)14-28-20-24-23-19(13-25-8-10-27-11-9-25)26(20)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2.
What are the key properties of 4-[[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
4-[[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 418.93 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 1009405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).