1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone

C12H14N4O2 — CID 2940581

IUPAC1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2cnnc2N)c(C)c1
InChIInChI=1S/C12H14N4O2/c1-8-3-4-10(9(2)5-8)18-6-11(17)16-7-14-15-12(16)13/h3-5,7H,6H2,1-2H3,(H2,13,15)
InChIKeyICFPOVHTBCLXKX-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.20
Rot. Bonds3

About 1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone

1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone (PubChem CID 2940581) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone
PubChem CID2940581
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2cnnc2N)c(C)c1
InChIInChI=1S/C12H14N4O2/c1-8-3-4-10(9(2)5-8)18-6-11(17)16-7-14-15-12(16)13/h3-5,7H,6H2,1-2H3,(H2,13,15)
InChIKeyICFPOVHTBCLXKX-UHFFFAOYSA-N
XLogP1.20
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone?
The IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone (CID 2940581) is 1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone is Cc1ccc(OCC(=O)n2cnnc2N)c(C)c1.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone?
The InChIKey is ICFPOVHTBCLXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-3-4-10(9(2)5-8)18-6-11(17)16-7-14-15-12(16)13/h3-5,7H,6H2,1-2H3,(H2,13,15).
What are the key properties of 1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone?
1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone has a molecular weight of 246.27 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-4-yl)-2-(2,4-dimethylphenoxy)ethanone is sourced from PubChem (CID 2940581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).