4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one

C11H14N4O2 — CID 23527602

IUPAC4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1ccccc1CN
InChIInChI=1S/C11H14N4O2/c1-14-11(16)15(10(13-14)17-2)9-6-4-3-5-8(9)7-12/h3-6H,7,12H2,1-2H3
InChIKeyXDXUPRCVHFFEFJ-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.04
Rot. Bonds3

About 4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one

4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one (PubChem CID 23527602) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
PubChem CID23527602
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1ccccc1CN
InChIInChI=1S/C11H14N4O2/c1-14-11(16)15(10(13-14)17-2)9-6-4-3-5-8(9)7-12/h3-6H,7,12H2,1-2H3
InChIKeyXDXUPRCVHFFEFJ-UHFFFAOYSA-N
XLogP0.04
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one (CID 23527602) is 4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one is COc1nn(C)c(=O)n1-c1ccccc1CN.
What is the InChIKey of 4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The InChIKey is XDXUPRCVHFFEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-14-11(16)15(10(13-14)17-2)9-6-4-3-5-8(9)7-12/h3-6H,7,12H2,1-2H3.
What are the key properties of 4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one has a molecular weight of 234.26 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 23527602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).