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

C13H22N4O2 — CID 95291689

IUPAC(2S)-2-butoxy-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESCCCCO[C@@H](C)C(=O)N1CCn2c(C)nnc2C1
InChIInChI=1S/C13H22N4O2/c1-4-5-8-19-10(2)13(18)16-6-7-17-11(3)14-15-12(17)9-16/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyGDCJXWCYKYDXKI-JTQLQIEISA-N
MW266.34 g/mol
LogP1.13
Rot. Bonds5

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

(2S)-2-butoxy-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (PubChem CID 95291689) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2S)-2-butoxy-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-butoxy-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
PubChem CID95291689
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name(2S)-2-butoxy-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESCCCCO[C@@H](C)C(=O)N1CCn2c(C)nnc2C1
InChIInChI=1S/C13H22N4O2/c1-4-5-8-19-10(2)13(18)16-6-7-17-11(3)14-15-12(17)9-16/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyGDCJXWCYKYDXKI-JTQLQIEISA-N
XLogP1.13
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.13
H-Bond Donors ≤ 50
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 (2S)-2-butoxy-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The IUPAC name of (2S)-2-butoxy-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (CID 95291689) is (2S)-2-butoxy-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.
What is the SMILES notation for (2S)-2-butoxy-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The canonical SMILES for (2S)-2-butoxy-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is CCCCO[C@@H](C)C(=O)N1CCn2c(C)nnc2C1.
What is the InChIKey of (2S)-2-butoxy-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The InChIKey is GDCJXWCYKYDXKI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N4O2/c1-4-5-8-19-10(2)13(18)16-6-7-17-11(3)14-15-12(17)9-16/h10H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-2-butoxy-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
(2S)-2-butoxy-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one has a molecular weight of 266.34 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butoxy-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is sourced from PubChem (CID 95291689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).