6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine

C12H23BrN4 — CID 107844546

IUPAC6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
SMILESCCCn1ncnc1CNCCCCCCBr
InChIInChI=1S/C12H23BrN4/c1-2-9-17-12(15-11-16-17)10-14-8-6-4-3-5-7-13/h11,14H,2-10H2,1H3
InChIKeyOHOXGLHXVMRLBL-UHFFFAOYSA-N
MW303.25 g/mol
LogP2.73
Rot. Bonds10

About 6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine

6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine (PubChem CID 107844546) has the molecular formula C12H23BrN4 and a molecular weight of 303.25 g/mol. Its IUPAC name is 6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine.

Molecular Properties

Compound Name6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
PubChem CID107844546
Molecular FormulaC12H23BrN4
Molecular Weight303.25 g/mol
Exact Mass302.11
IUPAC Name6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
SMILESCCCn1ncnc1CNCCCCCCBr
InChIInChI=1S/C12H23BrN4/c1-2-9-17-12(15-11-16-17)10-14-8-6-4-3-5-7-13/h11,14H,2-10H2,1H3
InChIKeyOHOXGLHXVMRLBL-UHFFFAOYSA-N
XLogP2.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-propyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 106841860
2,2-difluoro-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 115406742
2-(4-methylpyrazol-1-yl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 107302391
2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 103461398
N-[[2-(2-propoxyethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 106457410
2-methoxy-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 102698035
2-(oxolan-3-yl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 114130530
5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol
CID 107317324
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine
CID 115455578
N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 80695802
N-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 79228500
4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 106844460

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine?
The IUPAC name of 6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine (CID 107844546) is 6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine.
What is the SMILES notation for 6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine?
The canonical SMILES for 6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine is CCCn1ncnc1CNCCCCCCBr.
What is the InChIKey of 6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine?
The InChIKey is OHOXGLHXVMRLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN4/c1-2-9-17-12(15-11-16-17)10-14-8-6-4-3-5-7-13/h11,14H,2-10H2,1H3.
What are the key properties of 6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine?
6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine has a molecular weight of 303.25 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine is sourced from PubChem (CID 107844546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).