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

C17H20F2N4OS — CID 47065503

IUPAC4-[4-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCC(Sc1nnc(N2CCOCC2)n1C1CC1)c1cc(F)ccc1F
InChIInChI=1S/C17H20F2N4OS/c1-11(14-10-12(18)2-5-15(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
InChIKeyUSRDZPPFMNPKGP-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.58
Rot. Bonds5

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

4-[4-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 47065503) has the molecular formula C17H20F2N4OS and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
PubChem CID47065503
Molecular FormulaC17H20F2N4OS
Molecular Weight366.44 g/mol
Exact Mass366.13
IUPAC Name4-[4-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCC(Sc1nnc(N2CCOCC2)n1C1CC1)c1cc(F)ccc1F
InChIInChI=1S/C17H20F2N4OS/c1-11(14-10-12(18)2-5-15(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
InChIKeyUSRDZPPFMNPKGP-UHFFFAOYSA-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

Analyze 4-[4-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine with MolForge

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Related Compounds

US10239870, Example 118
CID 121304639
4-({5-[(3-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 1088720
US10239870, Example 114
CID 132153518
4-({5-[(4-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 1088719
4-({5-[(2-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 1088743
1-(3,4-Difluorophenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16233804
3-[1-(4-Fluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 45792868
4-(2-Methoxyethyl)-3-(2,2,2-trifluoro-1-phenylethyl)sulfanyl-1,2,4-triazole
CID 53609052
4-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 121304537
4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]morpholine;hydrochloride
CID 121304659
4-[4-methyl-5-[3-[(2R,3S)-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 121304778
4-[4-methyl-5-[3-[(2S,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 121315340

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine (CID 47065503) is 4-[4-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine is CC(Sc1nnc(N2CCOCC2)n1C1CC1)c1cc(F)ccc1F.
What is the InChIKey of 4-[4-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The InChIKey is USRDZPPFMNPKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4OS/c1-11(14-10-12(18)2-5-15(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.
What are the key properties of 4-[4-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
4-[4-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-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-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 47065503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).