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

C11H14N4O — CID 82472145

IUPAC4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline
SMILESCOc1cc(-c2nnc(C)n2C)ccc1N
InChIInChI=1S/C11H14N4O/c1-7-13-14-11(15(7)2)8-4-5-9(12)10(6-8)16-3/h4-6H,12H2,1-3H3
InChIKeyRESKTKVTNDNHDC-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.38
Rot. Bonds2

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

4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline (PubChem CID 82472145) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline
PubChem CID82472145
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline
SMILESCOc1cc(-c2nnc(C)n2C)ccc1N
InChIInChI=1S/C11H14N4O/c1-7-13-14-11(15(7)2)8-4-5-9(12)10(6-8)16-3/h4-6H,12H2,1-3H3
InChIKeyRESKTKVTNDNHDC-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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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline?
The IUPAC name of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline (CID 82472145) is 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline.
What is the SMILES notation for 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline?
The canonical SMILES for 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline is COc1cc(-c2nnc(C)n2C)ccc1N.
What is the InChIKey of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline?
The InChIKey is RESKTKVTNDNHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-7-13-14-11(15(7)2)8-4-5-9(12)10(6-8)16-3/h4-6H,12H2,1-3H3.
What are the key properties of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline?
4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-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-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline is sourced from PubChem (CID 82472145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).