1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid

C15H22N6O3S — CID 91149778

IUPAC1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid
SMILESCCc1cnc(N2CCC(n3ncc(C(C)S(=O)(=O)O)n3)CC2)nc1
InChIInChI=1S/C15H22N6O3S/c1-3-12-8-16-15(17-9-12)20-6-4-13(5-7-20)21-18-10-14(19-21)11(2)25(22,23)24/h8-11,13H,3-7H2,1-2H3,(H,22,23,24)
InChIKeyOJUXHMVXGHMCNH-UHFFFAOYSA-N
MW366.45 g/mol
LogP1.42
Rot. Bonds5

About 1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid

1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid (PubChem CID 91149778) has the molecular formula C15H22N6O3S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid
PubChem CID91149778
Molecular FormulaC15H22N6O3S
Molecular Weight366.45 g/mol
Exact Mass366.15
IUPAC Name1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid
SMILESCCc1cnc(N2CCC(n3ncc(C(C)S(=O)(=O)O)n3)CC2)nc1
InChIInChI=1S/C15H22N6O3S/c1-3-12-8-16-15(17-9-12)20-6-4-13(5-7-20)21-18-10-14(19-21)11(2)25(22,23)24/h8-11,13H,3-7H2,1-2H3,(H,22,23,24)
InChIKeyOJUXHMVXGHMCNH-UHFFFAOYSA-N
XLogP1.42
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid?
The IUPAC name of 1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid (CID 91149778) is 1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid.
What is the SMILES notation for 1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid?
The canonical SMILES for 1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid is CCc1cnc(N2CCC(n3ncc(C(C)S(=O)(=O)O)n3)CC2)nc1.
What is the InChIKey of 1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid?
The InChIKey is OJUXHMVXGHMCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3S/c1-3-12-8-16-15(17-9-12)20-6-4-13(5-7-20)21-18-10-14(19-21)11(2)25(22,23)24/h8-11,13H,3-7H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid?
1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid has a molecular weight of 366.45 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid is sourced from PubChem (CID 91149778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).