1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine

C12H15BrN4O — CID 66193483

IUPAC1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(Cc2ccc(OC)c(Br)c2)nn1
InChIInChI=1S/C12H15BrN4O/c1-14-6-10-8-17(16-15-10)7-9-3-4-12(18-2)11(13)5-9/h3-5,8,14H,6-7H2,1-2H3
InChIKeyPQKBIBXYTTZBOF-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.82
Rot. Bonds5

About 1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine

1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine (PubChem CID 66193483) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine
PubChem CID66193483
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(Cc2ccc(OC)c(Br)c2)nn1
InChIInChI=1S/C12H15BrN4O/c1-14-6-10-8-17(16-15-10)7-9-3-4-12(18-2)11(13)5-9/h3-5,8,14H,6-7H2,1-2H3
InChIKeyPQKBIBXYTTZBOF-UHFFFAOYSA-N
XLogP1.82
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62401870
1-[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine
CID 106718473
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole
CID 129246784
2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62402234
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66191814
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66191907
N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193895
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine
CID 61175429
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1131781
1-[1-[2-(3,5-dimethoxyphenoxy)ethyl]triazol-4-yl]-N-methylmethanamine
CID 62451375

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine (CID 66193483) is 1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine is CNCc1cn(Cc2ccc(OC)c(Br)c2)nn1.
What is the InChIKey of 1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine?
The InChIKey is PQKBIBXYTTZBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-14-6-10-8-17(16-15-10)7-9-3-4-12(18-2)11(13)5-9/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of 1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine?
1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine has a molecular weight of 311.18 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 66193483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).