2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile

C9H6BrN5 — CID 114887559

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1-n1cnc(N)n1
InChIInChI=1S/C9H6BrN5/c10-7-2-1-3-8(6(7)4-11)15-5-13-9(12)14-15/h1-3,5H,(H2,12,14)
InChIKeyYFGFAVZXLHTUHZ-UHFFFAOYSA-N
MW264.09 g/mol
LogP1.48
Rot. Bonds1

About 2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile

2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile (PubChem CID 114887559) has the molecular formula C9H6BrN5 and a molecular weight of 264.09 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile
PubChem CID114887559
Molecular FormulaC9H6BrN5
Molecular Weight264.09 g/mol
Exact Mass262.98
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1-n1cnc(N)n1
InChIInChI=1S/C9H6BrN5/c10-7-2-1-3-8(6(7)4-11)15-5-13-9(12)14-15/h1-3,5H,(H2,12,14)
InChIKeyYFGFAVZXLHTUHZ-UHFFFAOYSA-N
XLogP1.48
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile (CID 114887559) is 2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile is N#Cc1c(Br)cccc1-n1cnc(N)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile?
The InChIKey is YFGFAVZXLHTUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN5/c10-7-2-1-3-8(6(7)4-11)15-5-13-9(12)14-15/h1-3,5H,(H2,12,14).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile?
2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile has a molecular weight of 264.09 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile is sourced from PubChem (CID 114887559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).