6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C20H23N5O3 — CID 69483570

IUPAC6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)c1cn2c(=O)[nH]nc2c(NC(Cc2ccccc2)C2=COCO2)n1
InChIInChI=1S/C20H23N5O3/c1-20(2,3)16-10-25-18(23-24-19(25)26)17(22-16)21-14(15-11-27-12-28-15)9-13-7-5-4-6-8-13/h4-8,10-11,14H,9,12H2,1-3H3,(H,21,22)(H,24,26)
InChIKeyZEKQJXBNNKHNHX-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.58
Rot. Bonds5

About 6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 69483570) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID69483570
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)c1cn2c(=O)[nH]nc2c(NC(Cc2ccccc2)C2=COCO2)n1
InChIInChI=1S/C20H23N5O3/c1-20(2,3)16-10-25-18(23-24-19(25)26)17(22-16)21-14(15-11-27-12-28-15)9-13-7-5-4-6-8-13/h4-8,10-11,14H,9,12H2,1-3H3,(H,21,22)(H,24,26)
InChIKeyZEKQJXBNNKHNHX-UHFFFAOYSA-N
XLogP2.58
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 69483570) is 6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)(C)c1cn2c(=O)[nH]nc2c(NC(Cc2ccccc2)C2=COCO2)n1.
What is the InChIKey of 6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is ZEKQJXBNNKHNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-20(2,3)16-10-25-18(23-24-19(25)26)17(22-16)21-14(15-11-27-12-28-15)9-13-7-5-4-6-8-13/h4-8,10-11,14H,9,12H2,1-3H3,(H,21,22)(H,24,26).
What are the key properties of 6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 381.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 69483570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).