2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol

C17H22N6O — CID 3227829

IUPAC2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol
SMILESCC(C)(C)c1nc(NCCO)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C17H22N6O/c1-17(2,3)16-19-14(18-9-10-24)13-15(20-16)23(22-21-13)11-12-7-5-4-6-8-12/h4-8,24H,9-11H2,1-3H3,(H,18,19,20)
InChIKeyQPCGTFKJCJFJFM-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.97
Rot. Bonds5

About 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol

2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol (PubChem CID 3227829) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol
PubChem CID3227829
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol
SMILESCC(C)(C)c1nc(NCCO)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C17H22N6O/c1-17(2,3)16-19-14(18-9-10-24)13-15(20-16)23(22-21-13)11-12-7-5-4-6-8-12/h4-8,24H,9-11H2,1-3H3,(H,18,19,20)
InChIKeyQPCGTFKJCJFJFM-UHFFFAOYSA-N
XLogP1.97
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol?
The IUPAC name of 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol (CID 3227829) is 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol.
What is the SMILES notation for 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol?
The canonical SMILES for 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol is CC(C)(C)c1nc(NCCO)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol?
The InChIKey is QPCGTFKJCJFJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-17(2,3)16-19-14(18-9-10-24)13-15(20-16)23(22-21-13)11-12-7-5-4-6-8-12/h4-8,24H,9-11H2,1-3H3,(H,18,19,20).
What are the key properties of 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol?
2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol has a molecular weight of 326.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol is sourced from PubChem (CID 3227829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).