3-bromo-2-(triazol-1-yl)benzonitrile

C9H5BrN4 — CID 84706827

IUPAC3-bromo-2-(triazol-1-yl)benzonitrile
SMILESN#Cc1cccc(Br)c1-n1ccnn1
InChIInChI=1S/C9H5BrN4/c10-8-3-1-2-7(6-11)9(8)14-5-4-12-13-14/h1-5H
InChIKeyNDBBHGKMPASQKZ-UHFFFAOYSA-N
MW249.07 g/mol
LogP1.90
Rot. Bonds1

About 3-bromo-2-(triazol-1-yl)benzonitrile

3-bromo-2-(triazol-1-yl)benzonitrile (PubChem CID 84706827) has the molecular formula C9H5BrN4 and a molecular weight of 249.07 g/mol. Its IUPAC name is 3-bromo-2-(triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-2-(triazol-1-yl)benzonitrile
PubChem CID84706827
Molecular FormulaC9H5BrN4
Molecular Weight249.07 g/mol
Exact Mass247.97
IUPAC Name3-bromo-2-(triazol-1-yl)benzonitrile
SMILESN#Cc1cccc(Br)c1-n1ccnn1
InChIInChI=1S/C9H5BrN4/c10-8-3-1-2-7(6-11)9(8)14-5-4-12-13-14/h1-5H
InChIKeyNDBBHGKMPASQKZ-UHFFFAOYSA-N
XLogP1.90
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-piperidin-1-ylbenzonitrile
CID 171316325
5-fluoro-2-(triazol-1-yl)benzonitrile
CID 84661287
1-(4-bromophenyl)triazole
CID 13106108
4-(4-fluorophenyl)-2-(triazol-1-yl)benzonitrile
CID 168965609
2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile
CID 114881350
2-ethoxy-4-(triazol-1-yl)quinoline-3-carbonitrile
CID 70227232
2,3-bis(triazol-2-yl)benzonitrile
CID 67116562
3-chloro-2-(triazol-1-yl)benzaldehyde
CID 154067436
2-(2,6-dibromoanilino)pyridine-3-carbonitrile
CID 107600351
3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile
CID 166307034
3-bromo-2-formylbenzonitrile
CID 119020859
2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile
CID 169246680

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(triazol-1-yl)benzonitrile?
The IUPAC name of 3-bromo-2-(triazol-1-yl)benzonitrile (CID 84706827) is 3-bromo-2-(triazol-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-2-(triazol-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-2-(triazol-1-yl)benzonitrile is N#Cc1cccc(Br)c1-n1ccnn1.
What is the InChIKey of 3-bromo-2-(triazol-1-yl)benzonitrile?
The InChIKey is NDBBHGKMPASQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN4/c10-8-3-1-2-7(6-11)9(8)14-5-4-12-13-14/h1-5H.
What are the key properties of 3-bromo-2-(triazol-1-yl)benzonitrile?
3-bromo-2-(triazol-1-yl)benzonitrile has a molecular weight of 249.07 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(triazol-1-yl)benzonitrile is sourced from PubChem (CID 84706827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).