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

C13H16Br2N4O — CID 107741967

IUPAC1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2nnc(C)n2C)c(Br)c1
InChIInChI=1S/C13H16Br2N4O/c1-8-17-18-12(19(8)3)7-20-13-10(14)4-9(6-16-2)5-11(13)15/h4-5,16H,6-7H2,1-3H3
InChIKeyIMCVMJDMZLXCBF-UHFFFAOYSA-N
MW404.11 g/mol
LogP2.95
Rot. Bonds5

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

1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine (PubChem CID 107741967) has the molecular formula C13H16Br2N4O and a molecular weight of 404.11 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
PubChem CID107741967
Molecular FormulaC13H16Br2N4O
Molecular Weight404.11 g/mol
Exact Mass401.97
IUPAC Name1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2nnc(C)n2C)c(Br)c1
InChIInChI=1S/C13H16Br2N4O/c1-8-17-18-12(19(8)3)7-20-13-10(14)4-9(6-16-2)5-11(13)15/h4-5,16H,6-7H2,1-3H3
InChIKeyIMCVMJDMZLXCBF-UHFFFAOYSA-N
XLogP2.95
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.11
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyphenyl]-N-methylmethanamine
CID 43524998
3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 43524973
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 43525011
1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 112608591
1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741740
1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741879
1-[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741782
N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 63046028
[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine
CID 63044621
1-[3,5-dibromo-4-[(2,6-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741928
[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-dimethylphenyl]methanamine
CID 43524988
1-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741925

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine (CID 107741967) is 1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine is CNCc1cc(Br)c(OCc2nnc(C)n2C)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine?
The InChIKey is IMCVMJDMZLXCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N4O/c1-8-17-18-12(19(8)3)7-20-13-10(14)4-9(6-16-2)5-11(13)15/h4-5,16H,6-7H2,1-3H3.
What are the key properties of 1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine?
1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine has a molecular weight of 404.11 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 107741967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).