5-(4-bromophenyl)-2H-triazole-4-carbonitrile

C9H5BrN4 — CID 6411478

IUPAC5-(4-bromophenyl)-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(Br)cc1
InChIInChI=1S/C9H5BrN4/c10-7-3-1-6(2-4-7)9-8(5-11)12-14-13-9/h1-4H,(H,12,13,14)
InChIKeySKCRCHJZYFYITH-UHFFFAOYSA-N
MW249.07 g/mol
LogP2.11
Rot. Bonds1

About 5-(4-bromophenyl)-2H-triazole-4-carbonitrile

5-(4-bromophenyl)-2H-triazole-4-carbonitrile (PubChem CID 6411478) has the molecular formula C9H5BrN4 and a molecular weight of 249.07 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-bromophenyl)-2H-triazole-4-carbonitrile
PubChem CID6411478
Molecular FormulaC9H5BrN4
Molecular Weight249.07 g/mol
Exact Mass247.97
IUPAC Name5-(4-bromophenyl)-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(Br)cc1
InChIInChI=1S/C9H5BrN4/c10-7-3-1-6(2-4-7)9-8(5-11)12-14-13-9/h1-4H,(H,12,13,14)
InChIKeySKCRCHJZYFYITH-UHFFFAOYSA-N
XLogP2.11
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2H-triazole-4-carbonitrile?
The IUPAC name of 5-(4-bromophenyl)-2H-triazole-4-carbonitrile (CID 6411478) is 5-(4-bromophenyl)-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-(4-bromophenyl)-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-(4-bromophenyl)-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-2H-triazole-4-carbonitrile?
The InChIKey is SKCRCHJZYFYITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN4/c10-7-3-1-6(2-4-7)9-8(5-11)12-14-13-9/h1-4H,(H,12,13,14).
What are the key properties of 5-(4-bromophenyl)-2H-triazole-4-carbonitrile?
5-(4-bromophenyl)-2H-triazole-4-carbonitrile has a molecular weight of 249.07 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2H-triazole-4-carbonitrile is sourced from PubChem (CID 6411478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).