2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline

C13H18N4O — CID 63112611

IUPAC2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline
SMILESCOCCn1cnnc1-c1cc(C)cc(C)c1N
InChIInChI=1S/C13H18N4O/c1-9-6-10(2)12(14)11(7-9)13-16-15-8-17(13)4-5-18-3/h6-8H,4-5,14H2,1-3H3
InChIKeyNSEBGABSXXOBEQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.79
Rot. Bonds4

About 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline

2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline (PubChem CID 63112611) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline.

Molecular Properties

Compound Name2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline
PubChem CID63112611
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline
SMILESCOCCn1cnnc1-c1cc(C)cc(C)c1N
InChIInChI=1S/C13H18N4O/c1-9-6-10(2)12(14)11(7-9)13-16-15-8-17(13)4-5-18-3/h6-8H,4-5,14H2,1-3H3
InChIKeyNSEBGABSXXOBEQ-UHFFFAOYSA-N
XLogP1.79
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.79
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 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline?
The IUPAC name of 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline (CID 63112611) is 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline.
What is the SMILES notation for 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline?
The canonical SMILES for 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline is COCCn1cnnc1-c1cc(C)cc(C)c1N.
What is the InChIKey of 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline?
The InChIKey is NSEBGABSXXOBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9-6-10(2)12(14)11(7-9)13-16-15-8-17(13)4-5-18-3/h6-8H,4-5,14H2,1-3H3.
What are the key properties of 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline?
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline has a molecular weight of 246.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline is sourced from PubChem (CID 63112611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).