3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine

C7H9BrN4 — CID 106463142

IUPAC3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine
SMILESCNCC#Cc1c(Br)nnn1C
InChIInChI=1S/C7H9BrN4/c1-9-5-3-4-6-7(8)10-11-12(6)2/h9H,5H2,1-2H3
InChIKeyBVTNLYMHEPNMRF-UHFFFAOYSA-N
MW229.08 g/mol
LogP0.15
Rot. Bonds1

About 3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine

3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine (PubChem CID 106463142) has the molecular formula C7H9BrN4 and a molecular weight of 229.08 g/mol. Its IUPAC name is 3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine
PubChem CID106463142
Molecular FormulaC7H9BrN4
Molecular Weight229.08 g/mol
Exact Mass228.00
IUPAC Name3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine
SMILESCNCC#Cc1c(Br)nnn1C
InChIInChI=1S/C7H9BrN4/c1-9-5-3-4-6-7(8)10-11-12(6)2/h9H,5H2,1-2H3
InChIKeyBVTNLYMHEPNMRF-UHFFFAOYSA-N
XLogP0.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine
CID 106463137
4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol
CID 106463131
5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
CID 106468202
5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide
CID 106466972
5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
CID 106467331
1-(5-bromo-3-methyltriazol-4-yl)-N-methyl-2-methylsulfanylethanamine
CID 106462299
1-(5-bromo-3-methyltriazol-4-yl)-N,2-dimethylpropan-1-amine
CID 106462131
3-(1,3-dimethylpyrazol-4-yl)-N-methylprop-2-yn-1-amine
CID 114498094
4-bromo-5-[(E)-4-bromobut-1-enyl]-1-methyltriazole
CID 106463866
1-(5-bromo-3-methyltriazol-4-yl)-N-methylpentan-3-amine
CID 106463502
1-(5-bromo-3-methyltriazol-4-yl)-N-ethylpropan-1-amine
CID 106462146
4-bromo-5-[(E)-4-chlorobut-1-enyl]-1-methyltriazole
CID 106463865

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine?
The IUPAC name of 3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine (CID 106463142) is 3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine.
What is the SMILES notation for 3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine?
The canonical SMILES for 3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine is CNCC#Cc1c(Br)nnn1C.
What is the InChIKey of 3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine?
The InChIKey is BVTNLYMHEPNMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN4/c1-9-5-3-4-6-7(8)10-11-12(6)2/h9H,5H2,1-2H3.
What are the key properties of 3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine?
3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine has a molecular weight of 229.08 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 106463142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).