2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid

C21H30N4O5S — CID 166105609

IUPAC2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid
SMILESCCOC(=O)CC1CCCC(c2ccc(-c3nnn(C)c3CCS(=O)(=O)O)nc2C)C1
InChIInChI=1S/C21H30N4O5S/c1-4-30-20(26)13-15-6-5-7-16(12-15)17-8-9-18(22-14(17)2)21-19(25(3)24-23-21)10-11-31(27,28)29/h8-9,15-16H,4-7,10-13H2,1-3H3,(H,27,28,29)
InChIKeyCRFGJWSDAJXQCG-UHFFFAOYSA-N
MW450.56 g/mol
LogP2.84
Rot. Bonds8

About 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid

2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid (PubChem CID 166105609) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid
PubChem CID166105609
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid
SMILESCCOC(=O)CC1CCCC(c2ccc(-c3nnn(C)c3CCS(=O)(=O)O)nc2C)C1
InChIInChI=1S/C21H30N4O5S/c1-4-30-20(26)13-15-6-5-7-16(12-15)17-8-9-18(22-14(17)2)21-19(25(3)24-23-21)10-11-31(27,28)29/h8-9,15-16H,4-7,10-13H2,1-3H3,(H,27,28,29)
InChIKeyCRFGJWSDAJXQCG-UHFFFAOYSA-N
XLogP2.84
TPSA124.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid?
The IUPAC name of 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid (CID 166105609) is 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid?
The canonical SMILES for 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid is CCOC(=O)CC1CCCC(c2ccc(-c3nnn(C)c3CCS(=O)(=O)O)nc2C)C1.
What is the InChIKey of 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid?
The InChIKey is CRFGJWSDAJXQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-4-30-20(26)13-15-6-5-7-16(12-15)17-8-9-18(22-14(17)2)21-19(25(3)24-23-21)10-11-31(27,28)29/h8-9,15-16H,4-7,10-13H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid?
2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid has a molecular weight of 450.56 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid is sourced from PubChem (CID 166105609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).