3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline

C12H16N4O — CID 82475291

IUPAC3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline
SMILESCc1nc(CCOc2cccc(N)c2)n(C)n1
InChIInChI=1S/C12H16N4O/c1-9-14-12(16(2)15-9)6-7-17-11-5-3-4-10(13)8-11/h3-5,8H,6-7,13H2,1-2H3
InChIKeyCHBSIBSPKFKDDJ-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.33
Rot. Bonds4

About 3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline

3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline (PubChem CID 82475291) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline
PubChem CID82475291
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline
SMILESCc1nc(CCOc2cccc(N)c2)n(C)n1
InChIInChI=1S/C12H16N4O/c1-9-14-12(16(2)15-9)6-7-17-11-5-3-4-10(13)8-11/h3-5,8H,6-7,13H2,1-2H3
InChIKeyCHBSIBSPKFKDDJ-UHFFFAOYSA-N
XLogP1.33
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline
CID 82475294
3-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethoxy]aniline
CID 82474930
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
3-[2-(1,2,4-triazol-4-yl)ethoxy]aniline
CID 62677754
2-[2-methyl-5-(2-phenoxyethyl)-1,2,4-triazol-3-yl]ethanamine
CID 98015664
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-[2-(2-propylbenzimidazol-1-yl)ethoxy]aniline
CID 82097911
3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline
CID 62128994
2-[1-methyl-5-[2-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]ethanamine
CID 98017069
3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline
CID 122177721
3-[3-(2-ethyl-5,6-dimethylbenzimidazol-1-yl)propoxy]aniline
CID 82150383
3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline
CID 82469969

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline?
The IUPAC name of 3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline (CID 82475291) is 3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline.
What is the SMILES notation for 3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline?
The canonical SMILES for 3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline is Cc1nc(CCOc2cccc(N)c2)n(C)n1.
What is the InChIKey of 3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline?
The InChIKey is CHBSIBSPKFKDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-9-14-12(16(2)15-9)6-7-17-11-5-3-4-10(13)8-11/h3-5,8H,6-7,13H2,1-2H3.
What are the key properties of 3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline?
3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline has a molecular weight of 232.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline is sourced from PubChem (CID 82475291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).