6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid

C13H17N5O4S — CID 164873022

IUPAC6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
SMILESCS(=O)(=O)c1ncc(-c2cn(CCCCCC(=O)O)nn2)cn1
InChIInChI=1S/C13H17N5O4S/c1-23(21,22)13-14-7-10(8-15-13)11-9-18(17-16-11)6-4-2-3-5-12(19)20/h7-9H,2-6H2,1H3,(H,19,20)
InChIKeyJOOOJOSEQRJKIT-UHFFFAOYSA-N
MW339.38 g/mol
LogP0.78
Rot. Bonds8

About 6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid

6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid (PubChem CID 164873022) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is 6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
PubChem CID164873022
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
SMILESCS(=O)(=O)c1ncc(-c2cn(CCCCCC(=O)O)nn2)cn1
InChIInChI=1S/C13H17N5O4S/c1-23(21,22)13-14-7-10(8-15-13)11-9-18(17-16-11)6-4-2-3-5-12(19)20/h7-9H,2-6H2,1H3,(H,19,20)
InChIKeyJOOOJOSEQRJKIT-UHFFFAOYSA-N
XLogP0.78
TPSA127.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
The IUPAC name of 6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid (CID 164873022) is 6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid is CS(=O)(=O)c1ncc(-c2cn(CCCCCC(=O)O)nn2)cn1.
What is the InChIKey of 6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
The InChIKey is JOOOJOSEQRJKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-23(21,22)13-14-7-10(8-15-13)11-9-18(17-16-11)6-4-2-3-5-12(19)20/h7-9H,2-6H2,1H3,(H,19,20).
What are the key properties of 6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid has a molecular weight of 339.38 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoic acid is sourced from PubChem (CID 164873022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).