2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine

C13H13N5 — CID 63795477

IUPAC2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine
SMILESNCCc1cccc(-c2nnc3ncccn23)c1
InChIInChI=1S/C13H13N5/c14-6-5-10-3-1-4-11(9-10)12-16-17-13-15-7-2-8-18(12)13/h1-4,7-9H,5-6,14H2
InChIKeyMMKLOOZDDYBNLL-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.29
Rot. Bonds3

About 2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine

2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine (PubChem CID 63795477) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine
PubChem CID63795477
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine
SMILESNCCc1cccc(-c2nnc3ncccn23)c1
InChIInChI=1S/C13H13N5/c14-6-5-10-3-1-4-11(9-10)12-16-17-13-15-7-2-8-18(12)13/h1-4,7-9H,5-6,14H2
InChIKeyMMKLOOZDDYBNLL-UHFFFAOYSA-N
XLogP1.29
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine?
The IUPAC name of 2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine (CID 63795477) is 2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine?
The canonical SMILES for 2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine is NCCc1cccc(-c2nnc3ncccn23)c1.
What is the InChIKey of 2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine?
The InChIKey is MMKLOOZDDYBNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c14-6-5-10-3-1-4-11(9-10)12-16-17-13-15-7-2-8-18(12)13/h1-4,7-9H,5-6,14H2.
What are the key properties of 2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine?
2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine has a molecular weight of 239.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]ethanamine is sourced from PubChem (CID 63795477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).