1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine

C8H9ClN6 — CID 155586669

IUPAC1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(N)c1nc(Cl)nn1-c1ncccn1
InChIInChI=1S/C8H9ClN6/c1-5(10)6-13-7(9)14-15(6)8-11-3-2-4-12-8/h2-5H,10H2,1H3
InChIKeyUYXVHELTIUMTHZ-UHFFFAOYSA-N
MW224.66 g/mol
LogP0.73
Rot. Bonds2

About 1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine

1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 155586669) has the molecular formula C8H9ClN6 and a molecular weight of 224.66 g/mol. Its IUPAC name is 1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine
PubChem CID155586669
Molecular FormulaC8H9ClN6
Molecular Weight224.66 g/mol
Exact Mass224.06
IUPAC Name1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(N)c1nc(Cl)nn1-c1ncccn1
InChIInChI=1S/C8H9ClN6/c1-5(10)6-13-7(9)14-15(6)8-11-3-2-4-12-8/h2-5H,10H2,1H3
InChIKeyUYXVHELTIUMTHZ-UHFFFAOYSA-N
XLogP0.73
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.66
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine (CID 155586669) is 1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine is CC(N)c1nc(Cl)nn1-c1ncccn1.
What is the InChIKey of 1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is UYXVHELTIUMTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN6/c1-5(10)6-13-7(9)14-15(6)8-11-3-2-4-12-8/h2-5H,10H2,1H3.
What are the key properties of 1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine?
1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 224.66 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 155586669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).