6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride

C13H20ClN5O2 — CID 135121330

IUPAC6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride
SMILESCCc1nc2ncnn2c(N)c1CCCCCC(=O)O.Cl
InChIInChI=1S/C13H19N5O2.ClH/c1-2-10-9(6-4-3-5-7-11(19)20)12(14)18-13(17-10)15-8-16-18;/h8H,2-7,14H2,1H3,(H,19,20);1H
InChIKeyWIMSAVAWSKSJNK-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.88
Rot. Bonds7

About 6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride

6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride (PubChem CID 135121330) has the molecular formula C13H20ClN5O2 and a molecular weight of 313.79 g/mol. Its IUPAC name is 6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride.

Molecular Properties

Compound Name6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride
PubChem CID135121330
Molecular FormulaC13H20ClN5O2
Molecular Weight313.79 g/mol
Exact Mass313.13
IUPAC Name6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride
SMILESCCc1nc2ncnn2c(N)c1CCCCCC(=O)O.Cl
InChIInChI=1S/C13H19N5O2.ClH/c1-2-10-9(6-4-3-5-7-11(19)20)12(14)18-13(17-10)15-8-16-18;/h8H,2-7,14H2,1H3,(H,19,20);1H
InChIKeyWIMSAVAWSKSJNK-UHFFFAOYSA-N
XLogP1.88
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride?
The IUPAC name of 6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride (CID 135121330) is 6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride.
What is the SMILES notation for 6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride?
The canonical SMILES for 6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride is CCc1nc2ncnn2c(N)c1CCCCCC(=O)O.Cl.
What is the InChIKey of 6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride?
The InChIKey is WIMSAVAWSKSJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2.ClH/c1-2-10-9(6-4-3-5-7-11(19)20)12(14)18-13(17-10)15-8-16-18;/h8H,2-7,14H2,1H3,(H,19,20);1H.
What are the key properties of 6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride?
6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-amino-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)hexanoic acid;hydrochloride is sourced from PubChem (CID 135121330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).