2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile

C12H11ClN4 — CID 90824667

IUPAC2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CCc2cn[nH]n2)cc1CCl
InChIInChI=1S/C12H11ClN4/c13-6-11-5-9(1-3-10(11)7-14)2-4-12-8-15-17-16-12/h1,3,5,8H,2,4,6H2,(H,15,16,17)
InChIKeyXSPHHFSAWNMVFR-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.20
Rot. Bonds4

About 2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile

2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile (PubChem CID 90824667) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile
PubChem CID90824667
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CCc2cn[nH]n2)cc1CCl
InChIInChI=1S/C12H11ClN4/c13-6-11-5-9(1-3-10(11)7-14)2-4-12-8-15-17-16-12/h1,3,5,8H,2,4,6H2,(H,15,16,17)
InChIKeyXSPHHFSAWNMVFR-UHFFFAOYSA-N
XLogP2.20
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile?
The IUPAC name of 2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile (CID 90824667) is 2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile.
What is the SMILES notation for 2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile?
The canonical SMILES for 2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile is N#Cc1ccc(CCc2cn[nH]n2)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile?
The InChIKey is XSPHHFSAWNMVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c13-6-11-5-9(1-3-10(11)7-14)2-4-12-8-15-17-16-12/h1,3,5,8H,2,4,6H2,(H,15,16,17).
What are the key properties of 2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile?
2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile has a molecular weight of 246.70 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile is sourced from PubChem (CID 90824667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).