N-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine

C12H15BrN4 — CID 78987265

IUPACN-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(Br)cc2)n1
InChIInChI=1S/C12H15BrN4/c1-2-7-14-8-11-9-15-17(16-11)12-5-3-10(13)4-6-12/h3-6,9,14H,2,7-8H2,1H3
InChIKeyHYXFOAQVSFLCHE-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.53
Rot. Bonds5

About N-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine

N-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 78987265) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is N-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID78987265
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC NameN-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(Br)cc2)n1
InChIInChI=1S/C12H15BrN4/c1-2-7-14-8-11-9-15-17(16-11)12-5-3-10(13)4-6-12/h3-6,9,14H,2,7-8H2,1H3
InChIKeyHYXFOAQVSFLCHE-UHFFFAOYSA-N
XLogP2.53
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine (CID 78987265) is N-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2ccc(Br)cc2)n1.
What is the InChIKey of N-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is HYXFOAQVSFLCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-2-7-14-8-11-9-15-17(16-11)12-5-3-10(13)4-6-12/h3-6,9,14H,2,7-8H2,1H3.
What are the key properties of N-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 295.18 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromophenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 78987265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).