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

Name: 2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₃N₅O — CID 66271315

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID	66271315
Molecular Formula	C₁₃H₁₃N₅O
Molecular Weight	255.28 g/mol
Exact Mass	255.11
IUPAC Name	2-[[3-(aminomethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILES	NCc1cccc(Cn2nc3cnccn3c2=O)c1
InChI	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
InChIKey	IZEPNTGQUSSXBD-UHFFFAOYSA-N
XLogP	0.40
TPSA	78.21 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.28
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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).

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Sources

PubChem CID 66271315 — identifiers, structure, computed properties (public domain)

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