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

C18H20F2N6OS — CID 24562221

IUPAC4-[4-benzyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESFC(F)n1ccnc1CSc1nnc(N2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C18H20F2N6OS/c19-16(20)25-7-6-21-15(25)13-28-18-23-22-17(24-8-10-27-11-9-24)26(18)12-14-4-2-1-3-5-14/h1-7,16H,8-13H2
InChIKeyCUKKBHOVBQHHEO-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.05
Rot. Bonds7

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

4-[4-benzyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 24562221) has the molecular formula C18H20F2N6OS and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[4-benzyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-benzyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
PubChem CID24562221
Molecular FormulaC18H20F2N6OS
Molecular Weight406.46 g/mol
Exact Mass406.14
IUPAC Name4-[4-benzyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESFC(F)n1ccnc1CSc1nnc(N2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C18H20F2N6OS/c19-16(20)25-7-6-21-15(25)13-28-18-23-22-17(24-8-10-27-11-9-24)26(18)12-14-4-2-1-3-5-14/h1-7,16H,8-13H2
InChIKeyCUKKBHOVBQHHEO-UHFFFAOYSA-N
XLogP3.05
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-benzyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-benzyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (CID 24562221) is 4-[4-benzyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-benzyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-benzyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is FC(F)n1ccnc1CSc1nnc(N2CCOCC2)n1Cc1ccccc1.
What is the InChIKey of 4-[4-benzyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The InChIKey is CUKKBHOVBQHHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6OS/c19-16(20)25-7-6-21-15(25)13-28-18-23-22-17(24-8-10-27-11-9-24)26(18)12-14-4-2-1-3-5-14/h1-7,16H,8-13H2.
What are the key properties of 4-[4-benzyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
4-[4-benzyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine has a molecular weight of 406.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 24562221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).