5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline

C13H17BrN4 — CID 62721631

IUPAC5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
SMILESCC(C)Cc1nc(-c2ccc(Br)cc2N)n(C)n1
InChIInChI=1S/C13H17BrN4/c1-8(2)6-12-16-13(18(3)17-12)10-5-4-9(14)7-11(10)15/h4-5,7-8H,6,15H2,1-3H3
InChIKeyBMGSYMGCXSDWJJ-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.03
Rot. Bonds3

About 5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline

5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 62721631) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
PubChem CID62721631
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
SMILESCC(C)Cc1nc(-c2ccc(Br)cc2N)n(C)n1
InChIInChI=1S/C13H17BrN4/c1-8(2)6-12-16-13(18(3)17-12)10-5-4-9(14)7-11(10)15/h4-5,7-8H,6,15H2,1-3H3
InChIKeyBMGSYMGCXSDWJJ-UHFFFAOYSA-N
XLogP3.03
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.03
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

2-bromo-6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
CID 63113377
4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline
CID 62722487
2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
CID 62721657
4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline
CID 62722151
4-methyl-5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,3-thiazol-2-amine
CID 55116338
3-(2,5-dibromophenyl)-1-methyl-4-(2-methylpropyl)pyrazol-5-amine
CID 114373232
2-(2-amino-4-bromophenyl)-5-bromoaniline
CID 11221538
3-(4-bromo-2-methoxyphenyl)-1-methyl-4-(2-methylpropyl)pyrazol-5-amine
CID 115369365
[5-(2-bromophenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82487227
4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline
CID 63653874
5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole
CID 102042995
2,4-dibromo-6-(2,5-dimethyl-1,2,4-triazol-3-yl)aniline
CID 63111769

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline (CID 62721631) is 5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline is CC(C)Cc1nc(-c2ccc(Br)cc2N)n(C)n1.
What is the InChIKey of 5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is BMGSYMGCXSDWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-8(2)6-12-16-13(18(3)17-12)10-5-4-9(14)7-11(10)15/h4-5,7-8H,6,15H2,1-3H3.
What are the key properties of 5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline?
5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 309.21 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 62721631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).