3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate

C20H37N3O5S — CID 122187941

IUPAC3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate
SMILESCC(=O)OCCCc1cn(CCCCCCCCCCCCOS(C)(=O)=O)nn1
InChIInChI=1S/C20H37N3O5S/c1-19(24)27-16-13-14-20-18-23(22-21-20)15-11-9-7-5-3-4-6-8-10-12-17-28-29(2,25)26/h18H,3-17H2,1-2H3
InChIKeyXUCBWKPKTPUZBI-UHFFFAOYSA-N
MW431.60 g/mol
LogP3.65
Rot. Bonds18

About 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate

3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate (PubChem CID 122187941) has the molecular formula C20H37N3O5S and a molecular weight of 431.60 g/mol. Its IUPAC name is 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate.

Molecular Properties

Compound Name3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate
PubChem CID122187941
Molecular FormulaC20H37N3O5S
Molecular Weight431.60 g/mol
Exact Mass431.25
IUPAC Name3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate
SMILESCC(=O)OCCCc1cn(CCCCCCCCCCCCOS(C)(=O)=O)nn1
InChIInChI=1S/C20H37N3O5S/c1-19(24)27-16-13-14-20-18-23(22-21-20)15-11-9-7-5-3-4-6-8-10-12-17-28-29(2,25)26/h18H,3-17H2,1-2H3
InChIKeyXUCBWKPKTPUZBI-UHFFFAOYSA-N
XLogP3.65
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate?
The IUPAC name of 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate (CID 122187941) is 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate.
What is the SMILES notation for 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate?
The canonical SMILES for 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate is CC(=O)OCCCc1cn(CCCCCCCCCCCCOS(C)(=O)=O)nn1.
What is the InChIKey of 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate?
The InChIKey is XUCBWKPKTPUZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O5S/c1-19(24)27-16-13-14-20-18-23(22-21-20)15-11-9-7-5-3-4-6-8-10-12-17-28-29(2,25)26/h18H,3-17H2,1-2H3.
What are the key properties of 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate?
3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate has a molecular weight of 431.60 g/mol, XLogP of 3.65, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate is sourced from PubChem (CID 122187941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).