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

C18H22BrFN4O2S — CID 75867063

IUPAC4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
SMILESFc1cc(Br)ccc1CSc1nnc(N2CCOCC2)n1CC1CCCO1
InChIInChI=1S/C18H22BrFN4O2S/c19-14-4-3-13(16(20)10-14)12-27-18-22-21-17(23-5-8-25-9-6-23)24(18)11-15-2-1-7-26-15/h3-4,10,15H,1-2,5-9,11-12H2
InChIKeyBICBDOVPJPUKGQ-UHFFFAOYSA-N
MW457.37 g/mol
LogP3.49
Rot. Bonds6

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

4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 75867063) has the molecular formula C18H22BrFN4O2S and a molecular weight of 457.37 g/mol. Its IUPAC name is 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID75867063
Molecular FormulaC18H22BrFN4O2S
Molecular Weight457.37 g/mol
Exact Mass456.06
IUPAC Name4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
SMILESFc1cc(Br)ccc1CSc1nnc(N2CCOCC2)n1CC1CCCO1
InChIInChI=1S/C18H22BrFN4O2S/c19-14-4-3-13(16(20)10-14)12-27-18-22-21-17(23-5-8-25-9-6-23)24(18)11-15-2-1-7-26-15/h3-4,10,15H,1-2,5-9,11-12H2
InChIKeyBICBDOVPJPUKGQ-UHFFFAOYSA-N
XLogP3.49
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
CID 42934871
4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine
CID 42152697
N-(2-fluoro-4-methylphenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16585632
6-chloro-7-methyl-4-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 24601714
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 166199276
3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19716151
5-(4-chlorophenyl)-3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 42948980
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 47115164
3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113443
5-methyl-3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 51929647
1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 42896454
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 16585592

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine (CID 75867063) is 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine is Fc1cc(Br)ccc1CSc1nnc(N2CCOCC2)n1CC1CCCO1.
What is the InChIKey of 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is BICBDOVPJPUKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN4O2S/c19-14-4-3-13(16(20)10-14)12-27-18-22-21-17(23-5-8-25-9-6-23)24(18)11-15-2-1-7-26-15/h3-4,10,15H,1-2,5-9,11-12H2.
What are the key properties of 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine?
4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 457.37 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 75867063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).