3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid

C18H33N3O5S — CID 122187952

IUPAC3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid
SMILESCS(=O)(=O)OCCCCCCCCCCCCn1cc(CCC(=O)O)nn1
InChIInChI=1S/C18H33N3O5S/c1-27(24,25)26-15-11-9-7-5-3-2-4-6-8-10-14-21-16-17(19-20-21)12-13-18(22)23/h16H,2-15H2,1H3,(H,22,23)
InChIKeyKJCDWXFMICTBHK-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.17
Rot. Bonds17

About 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid

3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid (PubChem CID 122187952) has the molecular formula C18H33N3O5S and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid
PubChem CID122187952
Molecular FormulaC18H33N3O5S
Molecular Weight403.55 g/mol
Exact Mass403.21
IUPAC Name3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid
SMILESCS(=O)(=O)OCCCCCCCCCCCCn1cc(CCC(=O)O)nn1
InChIInChI=1S/C18H33N3O5S/c1-27(24,25)26-15-11-9-7-5-3-2-4-6-8-10-14-21-16-17(19-20-21)12-13-18(22)23/h16H,2-15H2,1H3,(H,22,23)
InChIKeyKJCDWXFMICTBHK-UHFFFAOYSA-N
XLogP3.17
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

3-(1-Decyltriazol-4-yl)propanoic acid
CID 71723588
12-[4-(3-Methylsulfonyloxypropyl)triazol-1-yl]dodecyl methanesulfonate
CID 122187940
3-[1-(12-Methylsulfonyloxydodecyl)triazol-4-yl]propyl acetate
CID 122187941
12-[4-(3-Hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate
CID 122187943
9-[4-(3-Hydroxypropyl)triazol-1-yl]nonyl methanesulfonate
CID 122187942
6-[4-(3-Hydroxypropyl)triazol-1-yl]hexyl methanesulfonate
CID 122187951
Ethyl 5-(4-octyltriazol-1-yl)pentanoate
CID 129909331
Ethyl 5-(4-decyltriazol-1-yl)pentanoate
CID 129909634
15-(1-Methyltriazol-4-yl)pentadecanoic acid
CID 69477954
16-(1-Methyltriazol-4-yl)hexadecanoic acid
CID 69478600
17-(1-Methyltriazol-4-yl)heptadecanoic acid
CID 69478820
20-(1-Methyltriazol-4-yl)icosanoic acid
CID 69479348

Frequently Asked Questions

What is the IUPAC name of 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid (CID 122187952) is 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid is CS(=O)(=O)OCCCCCCCCCCCCn1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid?
The InChIKey is KJCDWXFMICTBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O5S/c1-27(24,25)26-15-11-9-7-5-3-2-4-6-8-10-14-21-16-17(19-20-21)12-13-18(22)23/h16H,2-15H2,1H3,(H,22,23).
What are the key properties of 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid?
3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid has a molecular weight of 403.55 g/mol, XLogP of 3.17, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(12-methylsulfonyloxydodecyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 122187952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).