3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine

C11H12BrN5O2 — CID 114385896

IUPAC3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(Br)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H12BrN5O2/c12-8-2-3-9(11(6-8)17(18)19)10-7-16(15-14-10)5-1-4-13/h2-3,6-7H,1,4-5,13H2
InChIKeyFKWNEERMCHVEFP-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.96
Rot. Bonds5

About 3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine

3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine (PubChem CID 114385896) has the molecular formula C11H12BrN5O2 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine
PubChem CID114385896
Molecular FormulaC11H12BrN5O2
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC Name3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(Br)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H12BrN5O2/c12-8-2-3-9(11(6-8)17(18)19)10-7-16(15-14-10)5-1-4-13/h2-3,6-7H,1,4-5,13H2
InChIKeyFKWNEERMCHVEFP-UHFFFAOYSA-N
XLogP1.96
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine (CID 114385896) is 3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(Br)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine?
The InChIKey is FKWNEERMCHVEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O2/c12-8-2-3-9(11(6-8)17(18)19)10-7-16(15-14-10)5-1-4-13/h2-3,6-7H,1,4-5,13H2.
What are the key properties of 3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine?
3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine has a molecular weight of 326.15 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine is sourced from PubChem (CID 114385896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).