4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile

C16H12BrN5 — CID 25117506

IUPAC4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(N(C(Br)c2ccccc2)n2cnnc2)cc1
InChIInChI=1S/C16H12BrN5/c17-16(14-4-2-1-3-5-14)22(21-11-19-20-12-21)15-8-6-13(10-18)7-9-15/h1-9,11-12,16H
InChIKeyQFXHQJQIOOGLKY-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.51
Rot. Bonds4

About 4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile

4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile (PubChem CID 25117506) has the molecular formula C16H12BrN5 and a molecular weight of 354.21 g/mol. Its IUPAC name is 4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile
PubChem CID25117506
Molecular FormulaC16H12BrN5
Molecular Weight354.21 g/mol
Exact Mass353.03
IUPAC Name4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(N(C(Br)c2ccccc2)n2cnnc2)cc1
InChIInChI=1S/C16H12BrN5/c17-16(14-4-2-1-3-5-14)22(21-11-19-20-12-21)15-8-6-13(10-18)7-9-15/h1-9,11-12,16H
InChIKeyQFXHQJQIOOGLKY-UHFFFAOYSA-N
XLogP3.51
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile?
The IUPAC name of 4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile (CID 25117506) is 4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile is N#Cc1ccc(N(C(Br)c2ccccc2)n2cnnc2)cc1.
What is the InChIKey of 4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile?
The InChIKey is QFXHQJQIOOGLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5/c17-16(14-4-2-1-3-5-14)22(21-11-19-20-12-21)15-8-6-13(10-18)7-9-15/h1-9,11-12,16H.
What are the key properties of 4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile?
4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile has a molecular weight of 354.21 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bromo(phenyl)methyl]-(1,2,4-triazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 25117506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).