methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C22H23FN4O5S2 — CID 4853571

IUPACmethyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H23FN4O5S2/c1-31-20(28)15-33-22-25-24-21(27(22)14-16-5-7-18(23)8-6-16)17-3-2-4-19(13-17)34(29,30)26-9-11-32-12-10-26/h2-8,13H,9-12,14-15H2,1H3
InChIKeyFIWWMSBGJGICNO-UHFFFAOYSA-N
MW506.58 g/mol
LogP2.42
Rot. Bonds8

About methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 4853571) has the molecular formula C22H23FN4O5S2 and a molecular weight of 506.58 g/mol. Its IUPAC name is methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID4853571
Molecular FormulaC22H23FN4O5S2
Molecular Weight506.58 g/mol
Exact Mass506.11
IUPAC Namemethyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H23FN4O5S2/c1-31-20(28)15-33-22-25-24-21(27(22)14-16-5-7-18(23)8-6-16)17-3-2-4-19(13-17)34(29,30)26-9-11-32-12-10-26/h2-8,13H,9-12,14-15H2,1H3
InChIKeyFIWWMSBGJGICNO-UHFFFAOYSA-N
XLogP2.42
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 42985887
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2078832
N-(3-chloro-2-methylphenyl)-2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4018807
2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2478507
(2R)-2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 2527819
4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione
CID 3877427
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2118188
(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2125167
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 2479638
methyl 2-[[4-(4-fluorophenyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1154695
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4843181
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2412490

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 4853571) is methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1.
What is the InChIKey of methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is FIWWMSBGJGICNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O5S2/c1-31-20(28)15-33-22-25-24-21(27(22)14-16-5-7-18(23)8-6-16)17-3-2-4-19(13-17)34(29,30)26-9-11-32-12-10-26/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 506.58 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 4853571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).