3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine

C11H13BrN4 — CID 106220469

IUPAC3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(-c2cccc(Br)c2)nn1
InChIInChI=1S/C11H13BrN4/c12-9-3-1-5-11(7-9)16-8-10(14-15-16)4-2-6-13/h1,3,5,7-8H,2,4,6,13H2
InChIKeyCECODSBKHIYYHQ-UHFFFAOYSA-N
MW281.16 g/mol
LogP1.92
Rot. Bonds4

About 3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine

3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine (PubChem CID 106220469) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine
PubChem CID106220469
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(-c2cccc(Br)c2)nn1
InChIInChI=1S/C11H13BrN4/c12-9-3-1-5-11(7-9)16-8-10(14-15-16)4-2-6-13/h1,3,5,7-8H,2,4,6,13H2
InChIKeyCECODSBKHIYYHQ-UHFFFAOYSA-N
XLogP1.92
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]butan-1-amine
CID 104539055
3-(1-naphthalen-2-yltriazol-4-yl)propan-1-amine
CID 106220432
2-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]ethanamine
CID 116641627
4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine
CID 113424666
4-[1-[3-(methoxymethyl)phenyl]triazol-4-yl]butan-1-amine
CID 104539015
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995
1-[1-(3-bromophenyl)triazol-4-yl]propan-2-ol
CID 117167563
1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol
CID 117167588
3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine
CID 114257945
3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 114159959
3-[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine
CID 106220554
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine
CID 106220486

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine (CID 106220469) is 3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine is NCCCc1cn(-c2cccc(Br)c2)nn1.
What is the InChIKey of 3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine?
The InChIKey is CECODSBKHIYYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c12-9-3-1-5-11(7-9)16-8-10(14-15-16)4-2-6-13/h1,3,5,7-8H,2,4,6,13H2.
What are the key properties of 3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine?
3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine has a molecular weight of 281.16 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106220469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).