6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C16H26N6O — CID 69483583

IUPAC6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(CN1CCCC1)Nc1nc(C(C)(C)C)cn2c(=O)[nH]nc12
InChIInChI=1S/C16H26N6O/c1-11(9-21-7-5-6-8-21)17-13-14-19-20-15(23)22(14)10-12(18-13)16(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,18)(H,20,23)
InChIKeyBCESQZHUOWCCPS-UHFFFAOYSA-N
MW318.43 g/mol
LogP1.61
Rot. Bonds4

About 6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 69483583) has the molecular formula C16H26N6O and a molecular weight of 318.43 g/mol. Its IUPAC name is 6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID69483583
Molecular FormulaC16H26N6O
Molecular Weight318.43 g/mol
Exact Mass318.22
IUPAC Name6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(CN1CCCC1)Nc1nc(C(C)(C)C)cn2c(=O)[nH]nc12
InChIInChI=1S/C16H26N6O/c1-11(9-21-7-5-6-8-21)17-13-14-19-20-15(23)22(14)10-12(18-13)16(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,18)(H,20,23)
InChIKeyBCESQZHUOWCCPS-UHFFFAOYSA-N
XLogP1.61
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 69483583) is 6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(CN1CCCC1)Nc1nc(C(C)(C)C)cn2c(=O)[nH]nc12.
What is the InChIKey of 6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is BCESQZHUOWCCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O/c1-11(9-21-7-5-6-8-21)17-13-14-19-20-15(23)22(14)10-12(18-13)16(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,18)(H,20,23).
What are the key properties of 6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 318.43 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-(1-pyrrolidin-1-ylpropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 69483583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).