3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline

C11H12Br2N4O — CID 43524973

IUPAC3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline
SMILESCc1nnc(COc2c(Br)cc(N)cc2Br)n1C
InChIInChI=1S/C11H12Br2N4O/c1-6-15-16-10(17(6)2)5-18-11-8(12)3-7(14)4-9(11)13/h3-4H,5,14H2,1-2H3
InChIKeyBNCSZEXJQKUFHT-UHFFFAOYSA-N
MW376.05 g/mol
LogP2.81
Rot. Bonds3

About 3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline

3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline (PubChem CID 43524973) has the molecular formula C11H12Br2N4O and a molecular weight of 376.05 g/mol. Its IUPAC name is 3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline.

Molecular Properties

Compound Name3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline
PubChem CID43524973
Molecular FormulaC11H12Br2N4O
Molecular Weight376.05 g/mol
Exact Mass373.94
IUPAC Name3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline
SMILESCc1nnc(COc2c(Br)cc(N)cc2Br)n1C
InChIInChI=1S/C11H12Br2N4O/c1-6-15-16-10(17(6)2)5-18-11-8(12)3-7(14)4-9(11)13/h3-4H,5,14H2,1-2H3
InChIKeyBNCSZEXJQKUFHT-UHFFFAOYSA-N
XLogP2.81
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.05
LogP ≤ 52.81
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

1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741967
[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-dimethylphenyl]methanamine
CID 43524988
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline
CID 62019074
[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine
CID 63044621
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine
CID 115962851
3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole
CID 83236459
3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 61391227
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline
CID 55217994
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline
CID 43524963
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid
CID 79888084
1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine
CID 63050993
2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]ethanamine
CID 112614892

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline?
The IUPAC name of 3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline (CID 43524973) is 3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline.
What is the SMILES notation for 3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline?
The canonical SMILES for 3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline is Cc1nnc(COc2c(Br)cc(N)cc2Br)n1C.
What is the InChIKey of 3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline?
The InChIKey is BNCSZEXJQKUFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N4O/c1-6-15-16-10(17(6)2)5-18-11-8(12)3-7(14)4-9(11)13/h3-4H,5,14H2,1-2H3.
What are the key properties of 3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline?
3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline has a molecular weight of 376.05 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline is sourced from PubChem (CID 43524973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).