1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one

C12H21N5O — CID 64575033

IUPAC1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCn2cnnc2C1
InChIInChI=1S/C12H21N5O/c1-10(2)13-5-3-4-12(18)16-6-7-17-9-14-15-11(17)8-16/h9-10,13H,3-8H2,1-2H3
InChIKeyPPGZCXRUPPLVDG-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.40
Rot. Bonds5

About 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one

1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one (PubChem CID 64575033) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one
PubChem CID64575033
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCn2cnnc2C1
InChIInChI=1S/C12H21N5O/c1-10(2)13-5-3-4-12(18)16-6-7-17-9-14-15-11(17)8-16/h9-10,13H,3-8H2,1-2H3
InChIKeyPPGZCXRUPPLVDG-UHFFFAOYSA-N
XLogP0.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one (CID 64575033) is 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one is CC(C)NCCCC(=O)N1CCn2cnnc2C1.
What is the InChIKey of 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one?
The InChIKey is PPGZCXRUPPLVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-10(2)13-5-3-4-12(18)16-6-7-17-9-14-15-11(17)8-16/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one?
1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one has a molecular weight of 251.33 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 64575033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).