3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline

C17H18N4O — CID 82369836

IUPAC3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1-n1cc(-c2ccc(C)c(C)c2)nn1
InChIInChI=1S/C17H18N4O/c1-11-4-5-13(8-12(11)2)15-10-21(20-19-15)16-9-14(18)6-7-17(16)22-3/h4-10H,18H2,1-3H3
InChIKeyCNTUHVOYTFRTPP-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.14
Rot. Bonds3

About 3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline

3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline (PubChem CID 82369836) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline
PubChem CID82369836
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1-n1cc(-c2ccc(C)c(C)c2)nn1
InChIInChI=1S/C17H18N4O/c1-11-4-5-13(8-12(11)2)15-10-21(20-19-15)16-9-14(18)6-7-17(16)22-3/h4-10H,18H2,1-3H3
InChIKeyCNTUHVOYTFRTPP-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'}

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Related Compounds

3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-4-methoxyaniline
CID 82369848
4-methoxy-3-(4-pyridin-3-yltriazol-1-yl)aniline
CID 82369844
4-methyl-3-(4-phenyltriazol-1-yl)aniline
CID 82369853
4-[1-(2,4-dimethoxyphenyl)triazol-4-yl]aniline
CID 11702092
3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline
CID 82369886
1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole
CID 165477049
4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline
CID 82369720
1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole
CID 165488717
1-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)triazole
CID 161465182
5-[1-(3-hydroxy-4-methoxyphenyl)triazol-4-yl]-2-methoxyphenol
CID 11659636
3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline
CID 82369782
3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline
CID 82369881

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline?
The IUPAC name of 3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline (CID 82369836) is 3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline.
What is the SMILES notation for 3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline?
The canonical SMILES for 3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline is COc1ccc(N)cc1-n1cc(-c2ccc(C)c(C)c2)nn1.
What is the InChIKey of 3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline?
The InChIKey is CNTUHVOYTFRTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-11-4-5-13(8-12(11)2)15-10-21(20-19-15)16-9-14(18)6-7-17(16)22-3/h4-10H,18H2,1-3H3.
What are the key properties of 3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline?
3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline 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-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline is sourced from PubChem (CID 82369836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).