1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine

C11H8BrN5 — CID 106541716

IUPAC1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine
SMILESNc1ncn(-c2nccc3c(Br)cccc23)n1
InChIInChI=1S/C11H8BrN5/c12-9-3-1-2-8-7(9)4-5-14-10(8)17-6-15-11(13)16-17/h1-6H,(H2,13,16)
InChIKeyWPFSYTFIEQRCPA-UHFFFAOYSA-N
MW290.12 g/mol
LogP2.16
Rot. Bonds1

About 1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine

1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine (PubChem CID 106541716) has the molecular formula C11H8BrN5 and a molecular weight of 290.12 g/mol. Its IUPAC name is 1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine
PubChem CID106541716
Molecular FormulaC11H8BrN5
Molecular Weight290.12 g/mol
Exact Mass289.00
IUPAC Name1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine
SMILESNc1ncn(-c2nccc3c(Br)cccc23)n1
InChIInChI=1S/C11H8BrN5/c12-9-3-1-2-8-7(9)4-5-14-10(8)17-6-15-11(13)16-17/h1-6H,(H2,13,16)
InChIKeyWPFSYTFIEQRCPA-UHFFFAOYSA-N
XLogP2.16
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzimidazol-1-yl)-5-bromoisoquinoline
CID 106543714
1-furo[3,2-c]pyridin-4-yl-1,2,4-triazol-3-amine
CID 106535472
5-bromo-1-(3,5-diethylpyrazol-1-yl)isoquinoline
CID 106543709
1-(5-bromoisoquinolin-1-yl)-3-propan-2-ylazetidin-3-amine
CID 106543422
1-(5-bromoisoquinolin-1-yl)-5-methylpiperidin-3-amine
CID 106540899
2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine
CID 106536597
2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile
CID 114887559
1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid
CID 106536146
5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline
CID 106543296
1-(5-bromoisoquinolin-1-yl)-3-methylpiperidin-3-ol
CID 103889072
1-(1-methylimidazo[4,5-c]pyridin-4-yl)-1,2,4-triazol-3-amine
CID 103386199
5-bromoisoquinoline-1-carboxylic acid
CID 71303705

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine (CID 106541716) is 1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine is Nc1ncn(-c2nccc3c(Br)cccc23)n1.
What is the InChIKey of 1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine?
The InChIKey is WPFSYTFIEQRCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN5/c12-9-3-1-2-8-7(9)4-5-14-10(8)17-6-15-11(13)16-17/h1-6H,(H2,13,16).
What are the key properties of 1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine?
1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine has a molecular weight of 290.12 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 106541716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).