6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid

C13H19N5O4S — CID 100917989

IUPAC6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid
SMILESCc1cc(C)n2nc(S(=O)(=O)NCCCCCC(=O)O)nc2n1
InChIInChI=1S/C13H19N5O4S/c1-9-8-10(2)18-12(15-9)16-13(17-18)23(21,22)14-7-5-3-4-6-11(19)20/h8,14H,3-7H2,1-2H3,(H,19,20)
InChIKeyNJAZPVYDAXPPQI-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.66
Rot. Bonds8

About 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid

6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid (PubChem CID 100917989) has the molecular formula C13H19N5O4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid
PubChem CID100917989
Molecular FormulaC13H19N5O4S
Molecular Weight341.39 g/mol
Exact Mass341.12
IUPAC Name6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid
SMILESCc1cc(C)n2nc(S(=O)(=O)NCCCCCC(=O)O)nc2n1
InChIInChI=1S/C13H19N5O4S/c1-9-8-10(2)18-12(15-9)16-13(17-18)23(21,22)14-7-5-3-4-6-11(19)20/h8,14H,3-7H2,1-2H3,(H,19,20)
InChIKeyNJAZPVYDAXPPQI-UHFFFAOYSA-N
XLogP0.66
TPSA126.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid?
The IUPAC name of 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid (CID 100917989) is 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid?
The canonical SMILES for 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid is Cc1cc(C)n2nc(S(=O)(=O)NCCCCCC(=O)O)nc2n1.
What is the InChIKey of 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid?
The InChIKey is NJAZPVYDAXPPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4S/c1-9-8-10(2)18-12(15-9)16-13(17-18)23(21,22)14-7-5-3-4-6-11(19)20/h8,14H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid?
6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid has a molecular weight of 341.39 g/mol, XLogP of 0.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 100917989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).