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

C13H22N4O — CID 53193646

IUPAC1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentan-1-one
SMILESCCCCC(=O)N1CCn2c(nnc2C(C)C)C1
InChIInChI=1S/C13H22N4O/c1-4-5-6-12(18)16-7-8-17-11(9-16)14-15-13(17)10(2)3/h10H,4-9H2,1-3H3
InChIKeyLCBLMOGEIYRAGK-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.93
Rot. Bonds4

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

1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentan-1-one (PubChem CID 53193646) has the molecular formula C13H22N4O and a molecular weight of 250.35 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)pentan-1-one.

Molecular Properties

Compound Name1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentan-1-one
PubChem CID53193646
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentan-1-one
SMILESCCCCC(=O)N1CCn2c(nnc2C(C)C)C1
InChIInChI=1S/C13H22N4O/c1-4-5-6-12(18)16-7-8-17-11(9-16)14-15-13(17)10(2)3/h10H,4-9H2,1-3H3
InChIKeyLCBLMOGEIYRAGK-UHFFFAOYSA-N
XLogP1.93
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)pentan-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)pentan-1-one (CID 53193646) is 1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentan-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)pentan-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)pentan-1-one is CCCCC(=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)pentan-1-one?
The InChIKey is LCBLMOGEIYRAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-4-5-6-12(18)16-7-8-17-11(9-16)14-15-13(17)10(2)3/h10H,4-9H2,1-3H3.
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)pentan-1-one?
1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentan-1-one has a molecular weight of 250.35 g/mol, XLogP of 1.93, 4 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)pentan-1-one is sourced from PubChem (CID 53193646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).