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

C11H14N4O — CID 82472146

IUPAC4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline
SMILESCOc1cc(N)ccc1-c1nc(C)nn1C
InChIInChI=1S/C11H14N4O/c1-7-13-11(15(2)14-7)9-5-4-8(12)6-10(9)16-3/h4-6H,12H2,1-3H3
InChIKeyAKFPOBHWUWNAFH-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.38
Rot. Bonds2

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

4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline (PubChem CID 82472146) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline.

Molecular Properties

Compound Name4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline
PubChem CID82472146
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline
SMILESCOc1cc(N)ccc1-c1nc(C)nn1C
InChIInChI=1S/C11H14N4O/c1-7-13-11(15(2)14-7)9-5-4-8(12)6-10(9)16-3/h4-6H,12H2,1-3H3
InChIKeyAKFPOBHWUWNAFH-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-methoxy-4-(1-methylbenzimidazol-2-yl)aniline
CID 82481745
4-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methoxyaniline
CID 107209073
3-methoxy-4-[1-(2-methoxyethyl)tetrazol-5-yl]aniline
CID 104784496
4-(4-cyclohexyl-1,2,4-triazol-3-yl)-3-methoxyaniline
CID 107209647
3-methoxy-4-(5-methyl-1H-pyrrol-2-yl)aniline
CID 141243307
3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)aniline
CID 59577818
3-methoxy-4-[1-(2-methylbutan-2-yl)tetrazol-5-yl]aniline
CID 104784484
4-methoxy-3-(1-methyltetrazol-5-yl)aniline
CID 61352259
3-methoxy-4-(5-methyl-1,3-oxazol-2-yl)aniline
CID 82469943
4-acridin-9-yl-3-methoxyaniline
CID 21106052
3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 104784465
4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-methoxyaniline
CID 58858055

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline?
The IUPAC name of 4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline (CID 82472146) is 4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline.
What is the SMILES notation for 4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline?
The canonical SMILES for 4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline is COc1cc(N)ccc1-c1nc(C)nn1C.
What is the InChIKey of 4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline?
The InChIKey is AKFPOBHWUWNAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-7-13-11(15(2)14-7)9-5-4-8(12)6-10(9)16-3/h4-6H,12H2,1-3H3.
What are the key properties of 4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline?
4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-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 4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline is sourced from PubChem (CID 82472146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).