3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline

C12H16N4O — CID 166843859

IUPAC3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline
SMILESCCc1nc(-c2cccc(N)c2OC)n(C)n1
InChIInChI=1S/C12H16N4O/c1-4-10-14-12(16(2)15-10)8-6-5-7-9(13)11(8)17-3/h5-7H,4,13H2,1-3H3
InChIKeyCHBHCSJOVRVXCN-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.64
Rot. Bonds3

About 3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline

3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline (PubChem CID 166843859) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline.

Molecular Properties

Compound Name3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline
PubChem CID166843859
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline
SMILESCCc1nc(-c2cccc(N)c2OC)n(C)n1
InChIInChI=1S/C12H16N4O/c1-4-10-14-12(16(2)15-10)8-6-5-7-9(13)11(8)17-3/h5-7H,4,13H2,1-3H3
InChIKeyCHBHCSJOVRVXCN-UHFFFAOYSA-N
XLogP1.64
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline?
The IUPAC name of 3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline (CID 166843859) is 3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline.
What is the SMILES notation for 3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline?
The canonical SMILES for 3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline is CCc1nc(-c2cccc(N)c2OC)n(C)n1.
What is the InChIKey of 3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline?
The InChIKey is CHBHCSJOVRVXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-4-10-14-12(16(2)15-10)8-6-5-7-9(13)11(8)17-3/h5-7H,4,13H2,1-3H3.
What are the key properties of 3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline?
3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline has a molecular weight of 232.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline is sourced from PubChem (CID 166843859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).