3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline

C13H17BrN4 — CID 114287363

IUPAC3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(C(C)(C)C)nc1-c1cc(N)cc(Br)c1
InChIInChI=1S/C13H17BrN4/c1-13(2,3)12-16-11(18(4)17-12)8-5-9(14)7-10(15)6-8/h5-7H,15H2,1-4H3
InChIKeyXXBZESGLFOEGAY-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.12
Rot. Bonds1

About 3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline

3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 114287363) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID114287363
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(C(C)(C)C)nc1-c1cc(N)cc(Br)c1
InChIInChI=1S/C13H17BrN4/c1-13(2,3)12-16-11(18(4)17-12)8-5-9(14)7-10(15)6-8/h5-7H,15H2,1-4H3
InChIKeyXXBZESGLFOEGAY-UHFFFAOYSA-N
XLogP3.12
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.12
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-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline
CID 62721082
5-(3,5-dibromophenyl)-2-methyl-1,2,4-triazol-3-amine
CID 107971918
5-(3-amino-5-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597550
3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline
CID 62721430
3-bromo-5-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704430
3-bromo-5-[1-(2-methylsulfinylethyl)tetrazol-5-yl]aniline
CID 113480476
(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methanamine
CID 62721086
[5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-4-methyl-1,3-thiazol-2-yl]methanamine
CID 55249962
3-(3-bromo-5-methylphenyl)-1,4-dimethylpyrazol-5-amine
CID 104853069
2,4-dibromo-6-(2,5-dimethyl-1,2,4-triazol-3-yl)aniline
CID 63111769
1-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-amine
CID 62721619
5-bromo-3-tert-butyl-1-methylpyrazole
CID 77231419

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline (CID 114287363) is 3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline is Cn1nc(C(C)(C)C)nc1-c1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is XXBZESGLFOEGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-13(2,3)12-16-11(18(4)17-12)8-5-9(14)7-10(15)6-8/h5-7H,15H2,1-4H3.
What are the key properties of 3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline?
3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 309.21 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 114287363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).