4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine

C19H20F2N4O3S — CID 24671187

IUPAC4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
SMILESFC(F)Oc1ccccc1CSc1nnc(N2CCOCC2)n1Cc1ccco1
InChIInChI=1S/C19H20F2N4O3S/c20-17(21)28-16-6-2-1-4-14(16)13-29-19-23-22-18(24-7-10-26-11-8-24)25(19)12-15-5-3-9-27-15/h1-6,9,17H,7-8,10-13H2
InChIKeyCNFGDUYBKLDHMF-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.65
Rot. Bonds8

About 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine

4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 24671187) has the molecular formula C19H20F2N4O3S and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID24671187
Molecular FormulaC19H20F2N4O3S
Molecular Weight422.46 g/mol
Exact Mass422.12
IUPAC Name4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
SMILESFC(F)Oc1ccccc1CSc1nnc(N2CCOCC2)n1Cc1ccco1
InChIInChI=1S/C19H20F2N4O3S/c20-17(21)28-16-6-2-1-4-14(16)13-29-19-23-22-18(24-7-10-26-11-8-24)25(19)12-15-5-3-9-27-15/h1-6,9,17H,7-8,10-13H2
InChIKeyCNFGDUYBKLDHMF-UHFFFAOYSA-N
XLogP3.65
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine (CID 24671187) is 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine is FC(F)Oc1ccccc1CSc1nnc(N2CCOCC2)n1Cc1ccco1.
What is the InChIKey of 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is CNFGDUYBKLDHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O3S/c20-17(21)28-16-6-2-1-4-14(16)13-29-19-23-22-18(24-7-10-26-11-8-24)25(19)12-15-5-3-9-27-15/h1-6,9,17H,7-8,10-13H2.
What are the key properties of 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine?
4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 422.46 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 24671187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).