2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C13H13N5O — CID 66271315

IUPAC2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESNCc1cccc(Cn2nc3cnccn3c2=O)c1
InChIInChI=1S/C13H13N5O/c14-7-10-2-1-3-11(6-10)9-18-13(19)17-5-4-15-8-12(17)16-18/h1-6,8H,7,9,14H2
InChIKeyIZEPNTGQUSSXBD-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.40
Rot. Bonds3

About 2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271315) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271315
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESNCc1cccc(Cn2nc3cnccn3c2=O)c1
InChIInChI=1S/C13H13N5O/c14-7-10-2-1-3-11(6-10)9-18-13(19)17-5-4-15-8-12(17)16-18/h1-6,8H,7,9,14H2
InChIKeyIZEPNTGQUSSXBD-UHFFFAOYSA-N
XLogP0.40
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271315) is 2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is NCc1cccc(Cn2nc3cnccn3c2=O)c1.
What is the InChIKey of 2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is IZEPNTGQUSSXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c14-7-10-2-1-3-11(6-10)9-18-13(19)17-5-4-15-8-12(17)16-18/h1-6,8H,7,9,14H2.
What are the key properties of 2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 255.28 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).