4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline

C12H16N4O — CID 118343307

IUPAC4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline
SMILESCCOc1cc(-c2nnc(C)n2C)ccc1N
InChIInChI=1S/C12H16N4O/c1-4-17-11-7-9(5-6-10(11)13)12-15-14-8(2)16(12)3/h5-7H,4,13H2,1-3H3
InChIKeyNUDUZMADDOANPJ-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.77
Rot. Bonds3

About 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline

4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline (PubChem CID 118343307) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline
PubChem CID118343307
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline
SMILESCCOc1cc(-c2nnc(C)n2C)ccc1N
InChIInChI=1S/C12H16N4O/c1-4-17-11-7-9(5-6-10(11)13)12-15-14-8(2)16(12)3/h5-7H,4,13H2,1-3H3
InChIKeyNUDUZMADDOANPJ-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
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 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline?
The IUPAC name of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline (CID 118343307) is 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline.
What is the SMILES notation for 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline?
The canonical SMILES for 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline is CCOc1cc(-c2nnc(C)n2C)ccc1N.
What is the InChIKey of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline?
The InChIKey is NUDUZMADDOANPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-4-17-11-7-9(5-6-10(11)13)12-15-14-8(2)16(12)3/h5-7H,4,13H2,1-3H3.
What are the key properties of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline?
4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline has a molecular weight of 232.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-ethoxyaniline is sourced from PubChem (CID 118343307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).