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

C18H22ClFN4O2S — CID 42934871

IUPAC4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
SMILESFc1ccc(CSc2nnc(N3CCOCC3)n2CC2CCCO2)c(Cl)c1
InChIInChI=1S/C18H22ClFN4O2S/c19-16-10-14(20)4-3-13(16)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
InChIKeyUVPFSVWZYVGTML-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.38
Rot. Bonds6

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

4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 42934871) has the molecular formula C18H22ClFN4O2S and a molecular weight of 412.92 g/mol. Its IUPAC name is 4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID42934871
Molecular FormulaC18H22ClFN4O2S
Molecular Weight412.92 g/mol
Exact Mass412.11
IUPAC Name4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
SMILESFc1ccc(CSc2nnc(N3CCOCC3)n2CC2CCCO2)c(Cl)c1
InChIInChI=1S/C18H22ClFN4O2S/c19-16-10-14(20)4-3-13(16)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
InChIKeyUVPFSVWZYVGTML-UHFFFAOYSA-N
XLogP3.38
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine
CID 42152697
4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
CID 75867063
4-[4-benzyl-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 27780497
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
12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50743084
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 42896454
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]oxolane
CID 112815253
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40791958
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
CID 3142747
N-(2-fluoro-4-methylphenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16585632

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine (CID 42934871) is 4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine is Fc1ccc(CSc2nnc(N3CCOCC3)n2CC2CCCO2)c(Cl)c1.
What is the InChIKey of 4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is UVPFSVWZYVGTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O2S/c19-16-10-14(20)4-3-13(16)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-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine?
4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 412.92 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 42934871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).