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

C12H19N5O2 — CID 115475821

IUPAC2-[3-(tert-butylamino)-2-hydroxypropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)NCC(O)Cn1nc2cnccn2c1=O
InChIInChI=1S/C12H19N5O2/c1-12(2,3)14-6-9(18)8-17-11(19)16-5-4-13-7-10(16)15-17/h4-5,7,9,14,18H,6,8H2,1-3H3
InChIKeyKFKHTABXACHPRI-UHFFFAOYSA-N
MW265.32 g/mol
LogP-0.36
Rot. Bonds4

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

2-[3-(tert-butylamino)-2-hydroxypropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 115475821) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-[3-(tert-butylamino)-2-hydroxypropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[3-(tert-butylamino)-2-hydroxypropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID115475821
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name2-[3-(tert-butylamino)-2-hydroxypropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)NCC(O)Cn1nc2cnccn2c1=O
InChIInChI=1S/C12H19N5O2/c1-12(2,3)14-6-9(18)8-17-11(19)16-5-4-13-7-10(16)15-17/h4-5,7,9,14,18H,6,8H2,1-3H3
InChIKeyKFKHTABXACHPRI-UHFFFAOYSA-N
XLogP-0.36
TPSA84.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylamino)-2-hydroxypropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[3-(tert-butylamino)-2-hydroxypropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 115475821) is 2-[3-(tert-butylamino)-2-hydroxypropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[3-(tert-butylamino)-2-hydroxypropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[3-(tert-butylamino)-2-hydroxypropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)(C)NCC(O)Cn1nc2cnccn2c1=O.
What is the InChIKey of 2-[3-(tert-butylamino)-2-hydroxypropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is KFKHTABXACHPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-12(2,3)14-6-9(18)8-17-11(19)16-5-4-13-7-10(16)15-17/h4-5,7,9,14,18H,6,8H2,1-3H3.
What are the key properties of 2-[3-(tert-butylamino)-2-hydroxypropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[3-(tert-butylamino)-2-hydroxypropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 265.32 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylamino)-2-hydroxypropyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 115475821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).