4-methyl-2-(1,2,4-triazol-4-yl)aniline

C9H10N4 — CID 82411401

IUPAC4-methyl-2-(1,2,4-triazol-4-yl)aniline
SMILESCc1ccc(N)c(-n2cnnc2)c1
InChIInChI=1S/C9H10N4/c1-7-2-3-8(10)9(4-7)13-5-11-12-6-13/h2-6H,10H2,1H3
InChIKeyQGSVGDUYUQYQMJ-UHFFFAOYSA-N
MW174.21 g/mol
LogP1.16
Rot. Bonds1

About 4-methyl-2-(1,2,4-triazol-4-yl)aniline

4-methyl-2-(1,2,4-triazol-4-yl)aniline (PubChem CID 82411401) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 4-methyl-2-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound Name4-methyl-2-(1,2,4-triazol-4-yl)aniline
PubChem CID82411401
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name4-methyl-2-(1,2,4-triazol-4-yl)aniline
SMILESCc1ccc(N)c(-n2cnnc2)c1
InChIInChI=1S/C9H10N4/c1-7-2-3-8(10)9(4-7)13-5-11-12-6-13/h2-6H,10H2,1H3
InChIKeyQGSVGDUYUQYQMJ-UHFFFAOYSA-N
XLogP1.16
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-methylphenyl)-1,2,4-triazole
CID 84700533
2-(1,2,4-triazol-4-yl)aniline
CID 21271854
4-methyl-2-pyrrolidin-1-ylaniline
CID 66998612
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline
CID 97051035
2-methyl-3-(1,2,4-triazol-4-yl)aniline
CID 54845249
4-methyl-2-(3-methylazetidin-1-yl)aniline
CID 112557819
1-(2-amino-5-methylphenyl)pyrrolidine-2,5-dione
CID 112557668
1-(2-amino-5-methylphenyl)-2,6-dimethylpyridin-4-one
CID 112557829
2,4-dimethyl-3-(1,2,4-triazol-4-yl)aniline
CID 56828620
2-(2-azaspiro[3.3]heptan-2-yl)-4-methylaniline
CID 112557833
2-(4-tert-butylpiperazin-1-yl)-4-methylaniline
CID 69043764
2-(3-tert-butylazetidin-1-yl)-4-methylaniline
CID 112557821

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of 4-methyl-2-(1,2,4-triazol-4-yl)aniline (CID 82411401) is 4-methyl-2-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for 4-methyl-2-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for 4-methyl-2-(1,2,4-triazol-4-yl)aniline is Cc1ccc(N)c(-n2cnnc2)c1.
What is the InChIKey of 4-methyl-2-(1,2,4-triazol-4-yl)aniline?
The InChIKey is QGSVGDUYUQYQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c1-7-2-3-8(10)9(4-7)13-5-11-12-6-13/h2-6H,10H2,1H3.
What are the key properties of 4-methyl-2-(1,2,4-triazol-4-yl)aniline?
4-methyl-2-(1,2,4-triazol-4-yl)aniline has a molecular weight of 174.21 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 82411401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).