4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid

C16H16N4O3S — CID 156642235

IUPAC4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1cccc(C#CSC2CCNCC2)c1
InChIInChI=1S/C16H16N4O3S/c21-16(22)14-15(19-20-18-14)23-12-3-1-2-11(10-12)6-9-24-13-4-7-17-8-5-13/h1-3,10,13,17H,4-5,7-8H2,(H,21,22)(H,18,19,20)
InChIKeyPHSVHAFQONWAMW-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.09
Rot. Bonds4

About 4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid

4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid (PubChem CID 156642235) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid
PubChem CID156642235
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1cccc(C#CSC2CCNCC2)c1
InChIInChI=1S/C16H16N4O3S/c21-16(22)14-15(19-20-18-14)23-12-3-1-2-11(10-12)6-9-24-13-4-7-17-8-5-13/h1-3,10,13,17H,4-5,7-8H2,(H,21,22)(H,18,19,20)
InChIKeyPHSVHAFQONWAMW-UHFFFAOYSA-N
XLogP2.09
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid (CID 156642235) is 4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1Oc1cccc(C#CSC2CCNCC2)c1.
What is the InChIKey of 4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid?
The InChIKey is PHSVHAFQONWAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c21-16(22)14-15(19-20-18-14)23-12-3-1-2-11(10-12)6-9-24-13-4-7-17-8-5-13/h1-3,10,13,17H,4-5,7-8H2,(H,21,22)(H,18,19,20).
What are the key properties of 4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid?
4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid has a molecular weight of 344.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 156642235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).