1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine

C5H8BrN5O2 — CID 103098782

IUPAC1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine
SMILESCC(N)Cn1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C5H8BrN5O2/c1-3(7)2-10-4(6)8-5(9-10)11(12)13/h3H,2,7H2,1H3
InChIKeyJGZXMCVHEHOCFK-UHFFFAOYSA-N
MW250.06 g/mol
LogP0.30
Rot. Bonds3

About 1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine

1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine (PubChem CID 103098782) has the molecular formula C5H8BrN5O2 and a molecular weight of 250.06 g/mol. Its IUPAC name is 1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine
PubChem CID103098782
Molecular FormulaC5H8BrN5O2
Molecular Weight250.06 g/mol
Exact Mass248.99
IUPAC Name1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine
SMILESCC(N)Cn1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C5H8BrN5O2/c1-3(7)2-10-4(6)8-5(9-10)11(12)13/h3H,2,7H2,1H3
InChIKeyJGZXMCVHEHOCFK-UHFFFAOYSA-N
XLogP0.30
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.06
LogP ≤ 50.30
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-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol
CID 103099316
5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole
CID 12574278
5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole
CID 103098393
2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol
CID 103099305
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate
CID 103098310
1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
CID 3335365
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 103098844
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 103098855
5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 103098775
5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole
CID 103098791
3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole
CID 12649238

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine?
The IUPAC name of 1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine (CID 103098782) is 1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine.
What is the SMILES notation for 1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine?
The canonical SMILES for 1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine is CC(N)Cn1nc([N+](=O)[O-])nc1Br.
What is the InChIKey of 1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine?
The InChIKey is JGZXMCVHEHOCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN5O2/c1-3(7)2-10-4(6)8-5(9-10)11(12)13/h3H,2,7H2,1H3.
What are the key properties of 1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine?
1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine has a molecular weight of 250.06 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine is sourced from PubChem (CID 103098782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).