5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid

C18H17N3O5S — CID 166594476

IUPAC5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid
SMILESCS(=O)(=O)c1cccc(C#Cc2cccc(OC3NNNC3C(=O)O)c2)c1
InChIInChI=1S/C18H17N3O5S/c1-27(24,25)15-7-3-5-13(11-15)9-8-12-4-2-6-14(10-12)26-17-16(18(22)23)19-21-20-17/h2-7,10-11,16-17,19-21H,1H3,(H,22,23)
InChIKeyOHOYSFRSTWFHSP-UHFFFAOYSA-N
MW387.42 g/mol
LogP0.26
Rot. Bonds4

About 5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid

5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid (PubChem CID 166594476) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid
PubChem CID166594476
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid
SMILESCS(=O)(=O)c1cccc(C#Cc2cccc(OC3NNNC3C(=O)O)c2)c1
InChIInChI=1S/C18H17N3O5S/c1-27(24,25)15-7-3-5-13(11-15)9-8-12-4-2-6-14(10-12)26-17-16(18(22)23)19-21-20-17/h2-7,10-11,16-17,19-21H,1H3,(H,22,23)
InChIKeyOHOYSFRSTWFHSP-UHFFFAOYSA-N
XLogP0.26
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid (CID 166594476) is 5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid is CS(=O)(=O)c1cccc(C#Cc2cccc(OC3NNNC3C(=O)O)c2)c1.
What is the InChIKey of 5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid?
The InChIKey is OHOYSFRSTWFHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-27(24,25)15-7-3-5-13(11-15)9-8-12-4-2-6-14(10-12)26-17-16(18(22)23)19-21-20-17/h2-7,10-11,16-17,19-21H,1H3,(H,22,23).
What are the key properties of 5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid?
5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid has a molecular weight of 387.42 g/mol, XLogP of 0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid is sourced from PubChem (CID 166594476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).