3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol

C22H26N4O4S2 — CID 42985887

IUPAC3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
SMILESO=S(=O)(c1cccc(-c2nnc(SCCCO)n2Cc2ccccc2)c1)N1CCOCC1
InChIInChI=1S/C22H26N4O4S2/c27-12-5-15-31-22-24-23-21(26(22)17-18-6-2-1-3-7-18)19-8-4-9-20(16-19)32(28,29)25-10-13-30-14-11-25/h1-4,6-9,16,27H,5,10-15,17H2
InChIKeyWDAAAFHSOQGQTP-UHFFFAOYSA-N
MW474.61 g/mol
LogP2.49
Rot. Bonds9

About 3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol

3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol (PubChem CID 42985887) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
PubChem CID42985887
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
SMILESO=S(=O)(c1cccc(-c2nnc(SCCCO)n2Cc2ccccc2)c1)N1CCOCC1
InChIInChI=1S/C22H26N4O4S2/c27-12-5-15-31-22-24-23-21(26(22)17-18-6-2-1-3-7-18)19-8-4-9-20(16-19)32(28,29)25-10-13-30-14-11-25/h1-4,6-9,16,27H,5,10-15,17H2
InChIKeyWDAAAFHSOQGQTP-UHFFFAOYSA-N
XLogP2.49
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol with MolForge

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Related Compounds

methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4853571
4-[3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 4821489
3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7876797
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2078832
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 2479638
4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 71954483
1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4000880
4-[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 8902409
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]acetate
CID 2118188
2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154701
4-[3-[4-[(2R)-butan-2-yl]-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2369244

Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The IUPAC name of 3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol (CID 42985887) is 3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol is O=S(=O)(c1cccc(-c2nnc(SCCCO)n2Cc2ccccc2)c1)N1CCOCC1.
What is the InChIKey of 3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The InChIKey is WDAAAFHSOQGQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c27-12-5-15-31-22-24-23-21(26(22)17-18-6-2-1-3-7-18)19-8-4-9-20(16-19)32(28,29)25-10-13-30-14-11-25/h1-4,6-9,16,27H,5,10-15,17H2.
What are the key properties of 3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol has a molecular weight of 474.61 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 42985887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).