3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid

C15H20N6O2 — CID 31125379

IUPAC3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(C[C@H]2CCCN(c3cnccn3)C2)nn1
InChIInChI=1S/C15H20N6O2/c22-15(23)4-3-13-11-21(19-18-13)10-12-2-1-7-20(9-12)14-8-16-5-6-17-14/h5-6,8,11-12H,1-4,7,9-10H2,(H,22,23)/t12-/m0/s1
InChIKeyKKBMIAYSOMSWPJ-LBPRGKRZSA-N
MW316.37 g/mol
LogP1.00
Rot. Bonds6

About 3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid

3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid (PubChem CID 31125379) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid
PubChem CID31125379
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(C[C@H]2CCCN(c3cnccn3)C2)nn1
InChIInChI=1S/C15H20N6O2/c22-15(23)4-3-13-11-21(19-18-13)10-12-2-1-7-20(9-12)14-8-16-5-6-17-14/h5-6,8,11-12H,1-4,7,9-10H2,(H,22,23)/t12-/m0/s1
InChIKeyKKBMIAYSOMSWPJ-LBPRGKRZSA-N
XLogP1.00
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid (CID 31125379) is 3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(C[C@H]2CCCN(c3cnccn3)C2)nn1.
What is the InChIKey of 3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid?
The InChIKey is KKBMIAYSOMSWPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N6O2/c22-15(23)4-3-13-11-21(19-18-13)10-12-2-1-7-20(9-12)14-8-16-5-6-17-14/h5-6,8,11-12H,1-4,7,9-10H2,(H,22,23)/t12-/m0/s1.
What are the key properties of 3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid?
3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid has a molecular weight of 316.37 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 31125379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).