3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline

C17H18N4 — CID 82369781

IUPAC3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline
SMILESCc1cc(C)c(-c2cn(-c3cccc(N)c3)nn2)c(C)c1
InChIInChI=1S/C17H18N4/c1-11-7-12(2)17(13(3)8-11)16-10-21(20-19-16)15-6-4-5-14(18)9-15/h4-10H,18H2,1-3H3
InChIKeyOUMLRBNCIRBJMS-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.44
Rot. Bonds2

About 3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline

3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline (PubChem CID 82369781) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline.

Molecular Properties

Compound Name3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline
PubChem CID82369781
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline
SMILESCc1cc(C)c(-c2cn(-c3cccc(N)c3)nn2)c(C)c1
InChIInChI=1S/C17H18N4/c1-11-7-12(2)17(13(3)8-11)16-10-21(20-19-16)15-6-4-5-14(18)9-15/h4-10H,18H2,1-3H3
InChIKeyOUMLRBNCIRBJMS-UHFFFAOYSA-N
XLogP3.44
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline?
The IUPAC name of 3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline (CID 82369781) is 3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline.
What is the SMILES notation for 3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline?
The canonical SMILES for 3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline is Cc1cc(C)c(-c2cn(-c3cccc(N)c3)nn2)c(C)c1.
What is the InChIKey of 3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline?
The InChIKey is OUMLRBNCIRBJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-11-7-12(2)17(13(3)8-11)16-10-21(20-19-16)15-6-4-5-14(18)9-15/h4-10H,18H2,1-3H3.
What are the key properties of 3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline?
3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline has a molecular weight of 278.36 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4,6-trimethylphenyl)triazol-1-yl]aniline is sourced from PubChem (CID 82369781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).