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

C12H18N4O — CID 154807128

IUPAC1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCn2c(nnc2C(C)C)C1
InChIInChI=1S/C12H18N4O/c1-4-5-11(17)15-6-7-16-10(8-15)13-14-12(16)9(2)3/h4-5,9H,6-8H2,1-3H3
InChIKeyJSTYCOXWQDUTAH-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.32
Rot. Bonds2

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

1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one (PubChem CID 154807128) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one
PubChem CID154807128
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCn2c(nnc2C(C)C)C1
InChIInChI=1S/C12H18N4O/c1-4-5-11(17)15-6-7-16-10(8-15)13-14-12(16)9(2)3/h4-5,9H,6-8H2,1-3H3
InChIKeyJSTYCOXWQDUTAH-UHFFFAOYSA-N
XLogP1.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one?
The IUPAC name of 1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one (CID 154807128) is 1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one.
What is the SMILES notation for 1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one?
The canonical SMILES for 1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one is CC=CC(=O)N1CCn2c(nnc2C(C)C)C1.
What is the InChIKey of 1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one?
The InChIKey is JSTYCOXWQDUTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-4-5-11(17)15-6-7-16-10(8-15)13-14-12(16)9(2)3/h4-5,9H,6-8H2,1-3H3.
What are the key properties of 1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one?
1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one has a molecular weight of 234.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one is sourced from PubChem (CID 154807128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).