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

C20H20F2N4OS — CID 9380046

IUPAC4-[4-benzyl-5-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESFc1cccc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c1F
InChIInChI=1S/C20H20F2N4OS/c21-17-8-4-7-16(18(17)22)14-28-20-24-23-19(25-9-11-27-12-10-25)26(20)13-15-5-2-1-3-6-15/h1-8H,9-14H2
InChIKeyLFLBIZHWWUZEDV-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.73
Rot. Bonds6

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

4-[4-benzyl-5-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 9380046) has the molecular formula C20H20F2N4OS and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[4-benzyl-5-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-benzyl-5-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
PubChem CID9380046
Molecular FormulaC20H20F2N4OS
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC Name4-[4-benzyl-5-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESFc1cccc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c1F
InChIInChI=1S/C20H20F2N4OS/c21-17-8-4-7-16(18(17)22)14-28-20-24-23-19(25-9-11-27-12-10-25)26(20)13-15-5-2-1-3-6-15/h1-8H,9-14H2
InChIKeyLFLBIZHWWUZEDV-UHFFFAOYSA-N
XLogP3.73
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-benzyl-5-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-benzyl-5-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (CID 9380046) is 4-[4-benzyl-5-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-benzyl-5-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-benzyl-5-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is Fc1cccc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c1F.
What is the InChIKey of 4-[4-benzyl-5-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The InChIKey is LFLBIZHWWUZEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4OS/c21-17-8-4-7-16(18(17)22)14-28-20-24-23-19(25-9-11-27-12-10-25)26(20)13-15-5-2-1-3-6-15/h1-8H,9-14H2.
What are the key properties of 4-[4-benzyl-5-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
4-[4-benzyl-5-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine has a molecular weight of 402.47 g/mol, XLogP of 3.73, 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-[(2,3-difluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 9380046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).