2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C12H19N5O — CID 66271538

IUPAC2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)NCCCn1nc2cnccn2c1=O
InChIInChI=1S/C12H19N5O/c1-12(2,3)14-5-4-7-17-11(18)16-8-6-13-9-10(16)15-17/h6,8-9,14H,4-5,7H2,1-3H3
InChIKeyJTGJUDGJWIIPHX-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.67
Rot. Bonds4

About 2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271538) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271538
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)NCCCn1nc2cnccn2c1=O
InChIInChI=1S/C12H19N5O/c1-12(2,3)14-5-4-7-17-11(18)16-8-6-13-9-10(16)15-17/h6,8-9,14H,4-5,7H2,1-3H3
InChIKeyJTGJUDGJWIIPHX-UHFFFAOYSA-N
XLogP0.67
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271538) is 2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)(C)NCCCn1nc2cnccn2c1=O.
What is the InChIKey of 2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is JTGJUDGJWIIPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-12(2,3)14-5-4-7-17-11(18)16-8-6-13-9-10(16)15-17/h6,8-9,14H,4-5,7H2,1-3H3.
What are the key properties of 2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 249.32 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).