2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine

C13H12BrN5 — CID 116785445

IUPAC2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine
SMILESNCCc1cn(-c2cccc3cc(Br)cnc23)nn1
InChIInChI=1S/C13H12BrN5/c14-10-6-9-2-1-3-12(13(9)16-7-10)19-8-11(4-5-15)17-18-19/h1-3,6-8H,4-5,15H2
InChIKeyCSAUYVOQXFBUIP-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.08
Rot. Bonds3

About 2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine

2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine (PubChem CID 116785445) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is 2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine
PubChem CID116785445
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine
SMILESNCCc1cn(-c2cccc3cc(Br)cnc23)nn1
InChIInChI=1S/C13H12BrN5/c14-10-6-9-2-1-3-12(13(9)16-7-10)19-8-11(4-5-15)17-18-19/h1-3,6-8H,4-5,15H2
InChIKeyCSAUYVOQXFBUIP-UHFFFAOYSA-N
XLogP2.08
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline
CID 116785501
2-(1-naphthalen-1-yltriazol-4-yl)ethanamine
CID 116641542
2-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]ethanamine
CID 116641627
8-[4-(bromomethyl)triazol-1-yl]quinoline
CID 62401361
2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine
CID 116641585
N-[[1-(3-bromoquinolin-8-yl)pyrazol-3-yl]methyl]cyclopropanamine
CID 116785735
3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine
CID 106220469
[1-(2-methylquinolin-8-yl)triazol-4-yl]methanamine
CID 55153081
3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid
CID 116785401
2-[1-[2-(difluoromethoxy)phenyl]triazol-4-yl]ethanamine
CID 116641561
3-bromo-8-(3-chloro-5-ethyl-1,2,4-triazol-4-yl)quinoline
CID 116785576
2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine
CID 116641612

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine (CID 116785445) is 2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine is NCCc1cn(-c2cccc3cc(Br)cnc23)nn1.
What is the InChIKey of 2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine?
The InChIKey is CSAUYVOQXFBUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c14-10-6-9-2-1-3-12(13(9)16-7-10)19-8-11(4-5-15)17-18-19/h1-3,6-8H,4-5,15H2.
What are the key properties of 2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine?
2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine has a molecular weight of 318.18 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine is sourced from PubChem (CID 116785445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).