2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine

C13H21N7 — CID 136837599

IUPAC2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine
SMILESCc1nn(C)c(C)c1C1CCNc2nc(CCN)nn21
InChIInChI=1S/C13H21N7/c1-8-12(9(2)19(3)17-8)10-5-7-15-13-16-11(4-6-14)18-20(10)13/h10H,4-7,14H2,1-3H3,(H,15,16,18)
InChIKeyHXSMABMDHPVCEO-UHFFFAOYSA-N
MW275.36 g/mol
LogP0.53
Rot. Bonds3

About 2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine

2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine (PubChem CID 136837599) has the molecular formula C13H21N7 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine.

Molecular Properties

Compound Name2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine
PubChem CID136837599
Molecular FormulaC13H21N7
Molecular Weight275.36 g/mol
Exact Mass275.19
IUPAC Name2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine
SMILESCc1nn(C)c(C)c1C1CCNc2nc(CCN)nn21
InChIInChI=1S/C13H21N7/c1-8-12(9(2)19(3)17-8)10-5-7-15-13-16-11(4-6-14)18-20(10)13/h10H,4-7,14H2,1-3H3,(H,15,16,18)
InChIKeyHXSMABMDHPVCEO-UHFFFAOYSA-N
XLogP0.53
TPSA86.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine?
The IUPAC name of 2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine (CID 136837599) is 2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine.
What is the SMILES notation for 2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine?
The canonical SMILES for 2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine is Cc1nn(C)c(C)c1C1CCNc2nc(CCN)nn21.
What is the InChIKey of 2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine?
The InChIKey is HXSMABMDHPVCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7/c1-8-12(9(2)19(3)17-8)10-5-7-15-13-16-11(4-6-14)18-20(10)13/h10H,4-7,14H2,1-3H3,(H,15,16,18).
What are the key properties of 2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine?
2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine has a molecular weight of 275.36 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamine is sourced from PubChem (CID 136837599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).