4-[4-(bromomethyl)triazol-1-yl]benzonitrile

C10H7BrN4 — CID 121361256

IUPAC4-[4-(bromomethyl)triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc(CBr)nn2)cc1
InChIInChI=1S/C10H7BrN4/c11-5-9-7-15(14-13-9)10-3-1-8(6-12)2-4-10/h1-4,7H,5H2
InChIKeyXTOYMALVSUDMCJ-UHFFFAOYSA-N
MW263.10 g/mol
LogP2.03
Rot. Bonds2

About 4-[4-(bromomethyl)triazol-1-yl]benzonitrile

4-[4-(bromomethyl)triazol-1-yl]benzonitrile (PubChem CID 121361256) has the molecular formula C10H7BrN4 and a molecular weight of 263.10 g/mol. Its IUPAC name is 4-[4-(bromomethyl)triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(bromomethyl)triazol-1-yl]benzonitrile
PubChem CID121361256
Molecular FormulaC10H7BrN4
Molecular Weight263.10 g/mol
Exact Mass261.99
IUPAC Name4-[4-(bromomethyl)triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc(CBr)nn2)cc1
InChIInChI=1S/C10H7BrN4/c11-5-9-7-15(14-13-9)10-3-1-8(6-12)2-4-10/h1-4,7H,5H2
InChIKeyXTOYMALVSUDMCJ-UHFFFAOYSA-N
XLogP2.03
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)triazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-(bromomethyl)triazol-1-yl]benzonitrile (CID 121361256) is 4-[4-(bromomethyl)triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(bromomethyl)triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(bromomethyl)triazol-1-yl]benzonitrile is N#Cc1ccc(-n2cc(CBr)nn2)cc1.
What is the InChIKey of 4-[4-(bromomethyl)triazol-1-yl]benzonitrile?
The InChIKey is XTOYMALVSUDMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4/c11-5-9-7-15(14-13-9)10-3-1-8(6-12)2-4-10/h1-4,7H,5H2.
What are the key properties of 4-[4-(bromomethyl)triazol-1-yl]benzonitrile?
4-[4-(bromomethyl)triazol-1-yl]benzonitrile has a molecular weight of 263.10 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)triazol-1-yl]benzonitrile is sourced from PubChem (CID 121361256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).