[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine

C9H9BrN4 — CID 107275092

IUPAC[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine
SMILESNCc1ccc(-n2cncn2)cc1Br
InChIInChI=1S/C9H9BrN4/c10-9-3-8(2-1-7(9)4-11)14-6-12-5-13-14/h1-3,5-6H,4,11H2
InChIKeyXATFIUZTAHAKJE-UHFFFAOYSA-N
MW253.10 g/mol
LogP1.49
Rot. Bonds2

About [2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine

[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine (PubChem CID 107275092) has the molecular formula C9H9BrN4 and a molecular weight of 253.10 g/mol. Its IUPAC name is [2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine
PubChem CID107275092
Molecular FormulaC9H9BrN4
Molecular Weight253.10 g/mol
Exact Mass252.00
IUPAC Name[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine
SMILESNCc1ccc(-n2cncn2)cc1Br
InChIInChI=1S/C9H9BrN4/c10-9-3-8(2-1-7(9)4-11)14-6-12-5-13-14/h1-3,5-6H,4,11H2
InChIKeyXATFIUZTAHAKJE-UHFFFAOYSA-N
XLogP1.49
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine
CID 114061017
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114060881
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114060882
1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole
CID 107085675
1-[4-(aminomethyl)-3-bromophenyl]pyrazole-3-carboxamide
CID 107275115
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 107085676
2-[5-(1,2,4-triazol-1-yl)-1H-indol-3-yl]ethanamine
CID 10443732
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
CID 107275116
N-[(2-bromo-5-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 75422844
3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 60791193
(E)-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-amine
CID 117447384

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine?
The IUPAC name of [2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine (CID 107275092) is [2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine.
What is the SMILES notation for [2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine?
The canonical SMILES for [2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine is NCc1ccc(-n2cncn2)cc1Br.
What is the InChIKey of [2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine?
The InChIKey is XATFIUZTAHAKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4/c10-9-3-8(2-1-7(9)4-11)14-6-12-5-13-14/h1-3,5-6H,4,11H2.
What are the key properties of [2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine?
[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine has a molecular weight of 253.10 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine is sourced from PubChem (CID 107275092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).