4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine

C17H20F2N4OS — CID 52505096

IUPAC4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine
SMILESC[C@@H](Sc1nnc(N2CCOCC2)n1C1CC1)c1ccc(F)cc1F
InChIInChI=1S/C17H20F2N4OS/c1-11(14-5-2-12(18)10-15(14)19)25-17-21-20-16(23(17)13-3-4-13)22-6-8-24-9-7-22/h2,5,10-11,13H,3-4,6-9H2,1H3/t11-/m1/s1
InChIKeyLWTVWZMRKOBWQX-LLVKDONJSA-N
MW366.44 g/mol
LogP3.58
Rot. Bonds5

About 4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine

4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine (PubChem CID 52505096) has the molecular formula C17H20F2N4OS and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine
PubChem CID52505096
Molecular FormulaC17H20F2N4OS
Molecular Weight366.44 g/mol
Exact Mass366.13
IUPAC Name4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine
SMILESC[C@@H](Sc1nnc(N2CCOCC2)n1C1CC1)c1ccc(F)cc1F
InChIInChI=1S/C17H20F2N4OS/c1-11(14-5-2-12(18)10-15(14)19)25-17-21-20-16(23(17)13-3-4-13)22-6-8-24-9-7-22/h2,5,10-11,13H,3-4,6-9H2,1H3/t11-/m1/s1
InChIKeyLWTVWZMRKOBWQX-LLVKDONJSA-N
XLogP3.58
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine (CID 52505096) is 4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine is C[C@@H](Sc1nnc(N2CCOCC2)n1C1CC1)c1ccc(F)cc1F.
What is the InChIKey of 4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine?
The InChIKey is LWTVWZMRKOBWQX-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20F2N4OS/c1-11(14-5-2-12(18)10-15(14)19)25-17-21-20-16(23(17)13-3-4-13)22-6-8-24-9-7-22/h2,5,10-11,13H,3-4,6-9H2,1H3/t11-/m1/s1.
What are the key properties of 4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine?
4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine has a molecular weight of 366.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-[(1R)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 52505096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).