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

C11H14N4O — CID 82472159

IUPAC2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline
SMILESCOc1ccc(-c2nc(C)n(C)n2)c(N)c1
InChIInChI=1S/C11H14N4O/c1-7-13-11(14-15(7)2)9-5-4-8(16-3)6-10(9)12/h4-6H,12H2,1-3H3
InChIKeyNKZKGFIEJHQZPK-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.38
Rot. Bonds2

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

2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline (PubChem CID 82472159) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline.

Molecular Properties

Compound Name2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline
PubChem CID82472159
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline
SMILESCOc1ccc(-c2nc(C)n(C)n2)c(N)c1
InChIInChI=1S/C11H14N4O/c1-7-13-11(14-15(7)2)9-5-4-8(16-3)6-10(9)12/h4-6H,12H2,1-3H3
InChIKeyNKZKGFIEJHQZPK-UHFFFAOYSA-N
XLogP1.38
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.38
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

3-(5-bromo-2-methoxyphenyl)-1,5-dimethyl-1,2,4-triazole
CID 82489434
5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 80502813
5-(6-methoxynaphthalen-2-yl)-2,3-dimethylimidazol-4-amine
CID 62226138
5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 115412365
5-methoxy-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline
CID 113305042
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline
CID 115411342
5-methoxy-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 115411776
5-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 113305049
4-(2-amino-4-methoxyphenyl)benzaldehyde
CID 82039256
5-methoxy-2-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 115411925
3-(2-chloro-5-methoxyphenyl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole
CID 157013961
3-(2-bromo-4-methoxyphenyl)-4-ethyl-1-methylpyrazol-5-amine
CID 53418218

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline?
The IUPAC name of 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline (CID 82472159) is 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline.
What is the SMILES notation for 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline?
The canonical SMILES for 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline is COc1ccc(-c2nc(C)n(C)n2)c(N)c1.
What is the InChIKey of 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline?
The InChIKey is NKZKGFIEJHQZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-7-13-11(14-15(7)2)9-5-4-8(16-3)6-10(9)12/h4-6H,12H2,1-3H3.
What are the key properties of 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline?
2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline has a molecular weight of 218.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline is sourced from PubChem (CID 82472159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).