2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine

C11H12BrN5O2 — CID 116813867

IUPAC2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine
SMILESCc1cc(Br)c(-n2cc(CCN)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrN5O2/c1-7-4-9(12)11(10(5-7)17(18)19)16-6-8(2-3-13)14-15-16/h4-6H,2-3,13H2,1H3
InChIKeyQGFLGYYATGYJTE-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.75
Rot. Bonds4

About 2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine

2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine (PubChem CID 116813867) has the molecular formula C11H12BrN5O2 and a molecular weight of 326.15 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine
PubChem CID116813867
Molecular FormulaC11H12BrN5O2
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC Name2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine
SMILESCc1cc(Br)c(-n2cc(CCN)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrN5O2/c1-7-4-9(12)11(10(5-7)17(18)19)16-6-8(2-3-13)14-15-16/h4-6H,2-3,13H2,1H3
InChIKeyQGFLGYYATGYJTE-UHFFFAOYSA-N
XLogP1.75
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106220642
N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 116813920
2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641621
2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine
CID 116641645
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539000
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
4-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539071
1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine
CID 116813934
[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine
CID 62056002
[1-(2,4,6-tribromophenyl)triazol-4-yl]methanamine
CID 62053597
N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66206885

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine (CID 116813867) is 2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine is Cc1cc(Br)c(-n2cc(CCN)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine?
The InChIKey is QGFLGYYATGYJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O2/c1-7-4-9(12)11(10(5-7)17(18)19)16-6-8(2-3-13)14-15-16/h4-6H,2-3,13H2,1H3.
What are the key properties of 2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine?
2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine has a molecular weight of 326.15 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 116813867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).