4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine

C21H21BrF2N4OS — CID 55861575

IUPAC4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine
SMILESFc1ccc(-c2nnc(SCc3ccc(F)c(Br)c3)n2CCN2CCOCC2)cc1
InChIInChI=1S/C21H21BrF2N4OS/c22-18-13-15(1-6-19(18)24)14-30-21-26-25-20(16-2-4-17(23)5-3-16)28(21)8-7-27-9-11-29-12-10-27/h1-6,13H,7-12,14H2
InChIKeyVCPJJNGTRLQLBV-UHFFFAOYSA-N
MW495.39 g/mol
LogP4.61
Rot. Bonds7

About 4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine

4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine (PubChem CID 55861575) has the molecular formula C21H21BrF2N4OS and a molecular weight of 495.39 g/mol. Its IUPAC name is 4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine
PubChem CID55861575
Molecular FormulaC21H21BrF2N4OS
Molecular Weight495.39 g/mol
Exact Mass494.06
IUPAC Name4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine
SMILESFc1ccc(-c2nnc(SCc3ccc(F)c(Br)c3)n2CCN2CCOCC2)cc1
InChIInChI=1S/C21H21BrF2N4OS/c22-18-13-15(1-6-19(18)24)14-30-21-26-25-20(16-2-4-17(23)5-3-16)28(21)8-7-27-9-11-29-12-10-27/h1-6,13H,7-12,14H2
InChIKeyVCPJJNGTRLQLBV-UHFFFAOYSA-N
XLogP4.61
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine with MolForge

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Related Compounds

4-[2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]ethyl]morpholine
CID 8906278
4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 60601853
4-[2-[3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 60601929
4-[2-[3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 55590149
N-ethyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78811891
N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8906303
3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55856467
2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135579852
2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51209945
3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113443
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
6-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
CID 133391985

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine (CID 55861575) is 4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine is Fc1ccc(-c2nnc(SCc3ccc(F)c(Br)c3)n2CCN2CCOCC2)cc1.
What is the InChIKey of 4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine?
The InChIKey is VCPJJNGTRLQLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N4OS/c22-18-13-15(1-6-19(18)24)14-30-21-26-25-20(16-2-4-17(23)5-3-16)28(21)8-7-27-9-11-29-12-10-27/h1-6,13H,7-12,14H2.
What are the key properties of 4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine?
4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine has a molecular weight of 495.39 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl]morpholine is sourced from PubChem (CID 55861575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).