4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile

C9H5BrN4 — CID 84706834

IUPAC4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile
SMILESN#Cc1ccc(Br)cc1-n1cnnc1
InChIInChI=1S/C9H5BrN4/c10-8-2-1-7(4-11)9(3-8)14-5-12-13-6-14/h1-3,5-6H
InChIKeyCYWBBQSUODORRO-UHFFFAOYSA-N
MW249.07 g/mol
LogP1.90
Rot. Bonds1

About 4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile

4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile (PubChem CID 84706834) has the molecular formula C9H5BrN4 and a molecular weight of 249.07 g/mol. Its IUPAC name is 4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile
PubChem CID84706834
Molecular FormulaC9H5BrN4
Molecular Weight249.07 g/mol
Exact Mass247.97
IUPAC Name4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile
SMILESN#Cc1ccc(Br)cc1-n1cnnc1
InChIInChI=1S/C9H5BrN4/c10-8-2-1-7(4-11)9(3-8)14-5-12-13-6-14/h1-3,5-6H
InChIKeyCYWBBQSUODORRO-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

4-hydroxy-2-(1,2,4-triazol-4-yl)benzonitrile
CID 84660464
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2-(azocan-1-yl)-4-bromobenzonitrile
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1-(5-bromo-2-cyanophenyl)pyrazole-3-carboxamide
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ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate
CID 114203807
1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid
CID 114907014
4-(4-bromo-2-chlorophenyl)-1,2,4-triazole
CID 84709540
4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile
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4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile
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2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile (CID 84706834) is 4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile is N#Cc1ccc(Br)cc1-n1cnnc1.
What is the InChIKey of 4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile?
The InChIKey is CYWBBQSUODORRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN4/c10-8-2-1-7(4-11)9(3-8)14-5-12-13-6-14/h1-3,5-6H.
What are the key properties of 4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile?
4-bromo-2-(1,2,4-triazol-4-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 4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile is sourced from PubChem (CID 84706834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).