(2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid

C9H13N5O3 — CID 64575080

IUPAC(2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid
SMILESC[C@H](NC(=O)N1CCn2cnnc2C1)C(=O)O
InChIInChI=1S/C9H13N5O3/c1-6(8(15)16)11-9(17)13-2-3-14-5-10-12-7(14)4-13/h5-6H,2-4H2,1H3,(H,11,17)(H,15,16)/t6-/m0/s1
InChIKeyBAKVIOCKNQZLRS-LURJTMIESA-N
MW239.23 g/mol
LogP-0.72
Rot. Bonds2

About (2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid

(2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid (PubChem CID 64575080) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid
PubChem CID64575080
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name(2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid
SMILESC[C@H](NC(=O)N1CCn2cnnc2C1)C(=O)O
InChIInChI=1S/C9H13N5O3/c1-6(8(15)16)11-9(17)13-2-3-14-5-10-12-7(14)4-13/h5-6H,2-4H2,1H3,(H,11,17)(H,15,16)/t6-/m0/s1
InChIKeyBAKVIOCKNQZLRS-LURJTMIESA-N
XLogP-0.72
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid?
The IUPAC name of (2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid (CID 64575080) is (2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid is C[C@H](NC(=O)N1CCn2cnnc2C1)C(=O)O.
What is the InChIKey of (2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid?
The InChIKey is BAKVIOCKNQZLRS-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N5O3/c1-6(8(15)16)11-9(17)13-2-3-14-5-10-12-7(14)4-13/h5-6H,2-4H2,1H3,(H,11,17)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid?
(2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid has a molecular weight of 239.23 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)propanoic acid is sourced from PubChem (CID 64575080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).