4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile

C10H6BrIN4 — CID 121216052

IUPAC4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnc(I)c2Br)cc1
InChIInChI=1S/C10H6BrIN4/c11-9-10(12)14-15-16(9)6-8-3-1-7(5-13)2-4-8/h1-4H,6H2
InChIKeyMKICHDWLBONKQC-UHFFFAOYSA-N
MW388.99 g/mol
LogP2.57
Rot. Bonds2

About 4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile

4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile (PubChem CID 121216052) has the molecular formula C10H6BrIN4 and a molecular weight of 388.99 g/mol. Its IUPAC name is 4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile
PubChem CID121216052
Molecular FormulaC10H6BrIN4
Molecular Weight388.99 g/mol
Exact Mass387.88
IUPAC Name4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnc(I)c2Br)cc1
InChIInChI=1S/C10H6BrIN4/c11-9-10(12)14-15-16(9)6-8-3-1-7(5-13)2-4-8/h1-4H,6H2
InChIKeyMKICHDWLBONKQC-UHFFFAOYSA-N
XLogP2.57
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.99
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile (CID 121216052) is 4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2nnc(I)c2Br)cc1.
What is the InChIKey of 4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile?
The InChIKey is MKICHDWLBONKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrIN4/c11-9-10(12)14-15-16(9)6-8-3-1-7(5-13)2-4-8/h1-4H,6H2.
What are the key properties of 4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile?
4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile has a molecular weight of 388.99 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-4-iodotriazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 121216052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).