3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline

C17H18N4O — CID 82369886

IUPAC3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline
SMILESCOc1ccc(-c2cn(-c3cc(N)ccc3C)nn2)c(C)c1
InChIInChI=1S/C17H18N4O/c1-11-4-5-13(18)9-17(11)21-10-16(19-20-21)15-7-6-14(22-3)8-12(15)2/h4-10H,18H2,1-3H3
InChIKeyZVAOXOVVYCXSPR-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.14
Rot. Bonds3

About 3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline

3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline (PubChem CID 82369886) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline
PubChem CID82369886
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline
SMILESCOc1ccc(-c2cn(-c3cc(N)ccc3C)nn2)c(C)c1
InChIInChI=1S/C17H18N4O/c1-11-4-5-13(18)9-17(11)21-10-16(19-20-21)15-7-6-14(22-3)8-12(15)2/h4-10H,18H2,1-3H3
InChIKeyZVAOXOVVYCXSPR-UHFFFAOYSA-N
XLogP3.14
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline
CID 82369881
4-methyl-3-(4-phenyltriazol-1-yl)aniline
CID 82369853
3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline
CID 82369836
1-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)triazole
CID 161465182
4-[1-(2,4-dimethoxyphenyl)triazol-4-yl]aniline
CID 11702092
3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-4-methoxyaniline
CID 82369848
2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine
CID 142460472
4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole
CID 114252887
5-(4-methoxy-2-methylphenyl)pyrazin-2-amine
CID 22248987
4-methoxy-3-(4-pyridin-3-yltriazol-1-yl)aniline
CID 82369844
4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline
CID 82369736
1-(2-bromo-5-methoxyphenyl)triazol-4-amine
CID 79508207

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline?
The IUPAC name of 3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline (CID 82369886) is 3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline.
What is the SMILES notation for 3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline?
The canonical SMILES for 3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline is COc1ccc(-c2cn(-c3cc(N)ccc3C)nn2)c(C)c1.
What is the InChIKey of 3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline?
The InChIKey is ZVAOXOVVYCXSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-11-4-5-13(18)9-17(11)21-10-16(19-20-21)15-7-6-14(22-3)8-12(15)2/h4-10H,18H2,1-3H3.
What are the key properties of 3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline?
3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline has a molecular weight of 294.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline is sourced from PubChem (CID 82369886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).