4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine

C18H25FN4OS2 — CID 112795301

IUPAC4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
SMILESCC(C)Cn1c(SCCSc2ccc(F)cc2)nnc1N1CCOCC1
InChIInChI=1S/C18H25FN4OS2/c1-14(2)13-23-17(22-7-9-24-10-8-22)20-21-18(23)26-12-11-25-16-5-3-15(19)4-6-16/h3-6,14H,7-13H2,1-2H3
InChIKeyTVXVGSYHGFMUSW-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.79
Rot. Bonds8

About 4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine

4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 112795301) has the molecular formula C18H25FN4OS2 and a molecular weight of 396.56 g/mol. Its IUPAC name is 4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID112795301
Molecular FormulaC18H25FN4OS2
Molecular Weight396.56 g/mol
Exact Mass396.15
IUPAC Name4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
SMILESCC(C)Cn1c(SCCSc2ccc(F)cc2)nnc1N1CCOCC1
InChIInChI=1S/C18H25FN4OS2/c1-14(2)13-23-17(22-7-9-24-10-8-22)20-21-18(23)26-12-11-25-16-5-3-15(19)4-6-16/h3-6,14H,7-13H2,1-2H3
InChIKeyTVXVGSYHGFMUSW-UHFFFAOYSA-N
XLogP3.79
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 60604449
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55392737
3-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35625641
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18145208
N-(3,5-difluorophenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18128376
4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 55562581
(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 9319603
4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 55845814
4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 60604434
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 36700352
4-[5-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 51210107
1-(3,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 60604515

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine (CID 112795301) is 4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine is CC(C)Cn1c(SCCSc2ccc(F)cc2)nnc1N1CCOCC1.
What is the InChIKey of 4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is TVXVGSYHGFMUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4OS2/c1-14(2)13-23-17(22-7-9-24-10-8-22)20-21-18(23)26-12-11-25-16-5-3-15(19)4-6-16/h3-6,14H,7-13H2,1-2H3.
What are the key properties of 4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine?
4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 396.56 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 112795301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).