N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine

C12H19BrN6O — CID 66206441

IUPACN-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2c(Br)c(C)nn2C)nn1
InChIInChI=1S/C12H19BrN6O/c1-9-12(13)11(18(2)16-9)8-19-7-10(15-17-19)6-14-4-5-20-3/h7,14H,4-6,8H2,1-3H3
InChIKeyGXUQYMIUZPRWOB-UHFFFAOYSA-N
MW343.23 g/mol
LogP0.87
Rot. Bonds7

About N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66206441) has the molecular formula C12H19BrN6O and a molecular weight of 343.23 g/mol. Its IUPAC name is N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66206441
Molecular FormulaC12H19BrN6O
Molecular Weight343.23 g/mol
Exact Mass342.08
IUPAC NameN-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2c(Br)c(C)nn2C)nn1
InChIInChI=1S/C12H19BrN6O/c1-9-12(13)11(18(2)16-9)8-19-7-10(15-17-19)6-14-4-5-20-3/h7,14H,4-6,8H2,1-3H3
InChIKeyGXUQYMIUZPRWOB-UHFFFAOYSA-N
XLogP0.87
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid
CID 107461479
N-[[1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193876
methyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103107644
2-methoxy-N-[[1-[(1-propyltetrazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66204818
N-[(1-heptyltriazol-4-yl)methyl]-2-methoxyethanamine
CID 66192486
2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine
CID 66204200
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 66192493
2-methoxy-N-[[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]methyl]ethanamine
CID 66205422
N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720449
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 102879879
N-[[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205624
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760117

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine (CID 66206441) is N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(Cc2c(Br)c(C)nn2C)nn1.
What is the InChIKey of N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is GXUQYMIUZPRWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN6O/c1-9-12(13)11(18(2)16-9)8-19-7-10(15-17-19)6-14-4-5-20-3/h7,14H,4-6,8H2,1-3H3.
What are the key properties of N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 343.23 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66206441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).