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

C8H11BrN4 — CID 106463137

IUPAC3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine
SMILESCCNCC#Cc1c(Br)nnn1C
InChIInChI=1S/C8H11BrN4/c1-3-10-6-4-5-7-8(9)11-12-13(7)2/h10H,3,6H2,1-2H3
InChIKeyVBZWSECZHAADRR-UHFFFAOYSA-N
MW243.11 g/mol
LogP0.54
Rot. Bonds2

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

3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine (PubChem CID 106463137) has the molecular formula C8H11BrN4 and a molecular weight of 243.11 g/mol. Its IUPAC name is 3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine
PubChem CID106463137
Molecular FormulaC8H11BrN4
Molecular Weight243.11 g/mol
Exact Mass242.02
IUPAC Name3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine
SMILESCCNCC#Cc1c(Br)nnn1C
InChIInChI=1S/C8H11BrN4/c1-3-10-6-4-5-7-8(9)11-12-13(7)2/h10H,3,6H2,1-2H3
InChIKeyVBZWSECZHAADRR-UHFFFAOYSA-N
XLogP0.54
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.11
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine
CID 106463142
4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol
CID 106463131
N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine
CID 127004782
1-(5-bromo-3-methyltriazol-4-yl)-N-ethylpropan-1-amine
CID 106462146
5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
CID 106468202
3-(5-bromo-3-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 106463483
5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
CID 106467331
5-bromo-N-(2-ethylsulfonylethyl)-3-methyltriazole-4-sulfonamide
CID 103354565
3-(5-bromo-3-methyltriazol-4-yl)-N-propylbutan-1-amine
CID 106463919
1-(5-bromo-3-methyltriazol-4-yl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 106462385
N-[(5-bromo-3-methyltriazol-4-yl)-(1-methylcyclohexyl)methyl]ethanamine
CID 106830779
5-bromo-N-cyano-3-methyltriazole-4-carboxamide
CID 130597545

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine?
The IUPAC name of 3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine (CID 106463137) is 3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine.
What is the SMILES notation for 3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine?
The canonical SMILES for 3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine is CCNCC#Cc1c(Br)nnn1C.
What is the InChIKey of 3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine?
The InChIKey is VBZWSECZHAADRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4/c1-3-10-6-4-5-7-8(9)11-12-13(7)2/h10H,3,6H2,1-2H3.
What are the key properties of 3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine?
3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine has a molecular weight of 243.11 g/mol, XLogP of 0.54, 2 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-ethylprop-2-yn-1-amine is sourced from PubChem (CID 106463137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).