3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C21H19N5O — CID 166348743

IUPAC3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1[nH]ccn2c(CN3c4ccccc4CC3Cc3ccccc3)nnc12
InChIInChI=1S/C21H19N5O/c27-21-20-24-23-19(25(20)11-10-22-21)14-26-17(12-15-6-2-1-3-7-15)13-16-8-4-5-9-18(16)26/h1-11,17H,12-14H2,(H,22,27)
InChIKeyHEYFJNRAOHFOLN-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.59
Rot. Bonds4

About 3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 166348743) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID166348743
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1[nH]ccn2c(CN3c4ccccc4CC3Cc3ccccc3)nnc12
InChIInChI=1S/C21H19N5O/c27-21-20-24-23-19(25(20)11-10-22-21)14-26-17(12-15-6-2-1-3-7-15)13-16-8-4-5-9-18(16)26/h1-11,17H,12-14H2,(H,22,27)
InChIKeyHEYFJNRAOHFOLN-UHFFFAOYSA-N
XLogP2.59
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 166348743) is 3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=c1[nH]ccn2c(CN3c4ccccc4CC3Cc3ccccc3)nnc12.
What is the InChIKey of 3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is HEYFJNRAOHFOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c27-21-20-24-23-19(25(20)11-10-22-21)14-26-17(12-15-6-2-1-3-7-15)13-16-8-4-5-9-18(16)26/h1-11,17H,12-14H2,(H,22,27).
What are the key properties of 3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 357.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzyl-2,3-dihydroindol-1-yl)methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 166348743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).