[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine

C12H15BrN4O — CID 63044621

IUPAC[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine
SMILESCc1nnc(COc2ccc(CN)cc2Br)n1C
InChIInChI=1S/C12H15BrN4O/c1-8-15-16-12(17(8)2)7-18-11-4-3-9(6-14)5-10(11)13/h3-5H,6-7,14H2,1-2H3
InChIKeyHXJDXVFRHZZUDP-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.92
Rot. Bonds4

About [3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine

[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine (PubChem CID 63044621) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is [3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine
PubChem CID63044621
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine
SMILESCc1nnc(COc2ccc(CN)cc2Br)n1C
InChIInChI=1S/C12H15BrN4O/c1-8-15-16-12(17(8)2)7-18-11-4-3-9(6-14)5-10(11)13/h3-5H,6-7,14H2,1-2H3
InChIKeyHXJDXVFRHZZUDP-UHFFFAOYSA-N
XLogP1.92
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine
CID 63050993
N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 63046028
[3-bromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 63045813
[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-dimethylphenyl]methanamine
CID 43524988
[3-bromo-4-[(3-methylimidazol-4-yl)methoxy]phenyl]methanamine
CID 66141104
3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 43524973
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]methanamine
CID 63044789
1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741967
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline
CID 43524963
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 43525011
2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine
CID 107700439

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine (CID 63044621) is [3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine is Cc1nnc(COc2ccc(CN)cc2Br)n1C.
What is the InChIKey of [3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine?
The InChIKey is HXJDXVFRHZZUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-8-15-16-12(17(8)2)7-18-11-4-3-9(6-14)5-10(11)13/h3-5H,6-7,14H2,1-2H3.
What are the key properties of [3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine?
[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine has a molecular weight of 311.18 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine is sourced from PubChem (CID 63044621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).