4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile

C10H7ClN4 — CID 107447283

IUPAC4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2ncnc2CCl)cc1
InChIInChI=1S/C10H7ClN4/c11-5-10-13-7-14-15(10)9-3-1-8(6-12)2-4-9/h1-4,7H,5H2
InChIKeyOWVZVFUCFBFVBJ-UHFFFAOYSA-N
MW218.65 g/mol
LogP1.88
Rot. Bonds2

About 4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile

4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 107447283) has the molecular formula C10H7ClN4 and a molecular weight of 218.65 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile
PubChem CID107447283
Molecular FormulaC10H7ClN4
Molecular Weight218.65 g/mol
Exact Mass218.04
IUPAC Name4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2ncnc2CCl)cc1
InChIInChI=1S/C10H7ClN4/c11-5-10-13-7-14-15(10)9-3-1-8(6-12)2-4-9/h1-4,7H,5H2
InChIKeyOWVZVFUCFBFVBJ-UHFFFAOYSA-N
XLogP1.88
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.65
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 61176978
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CID 563232
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CID 15707897
CID 15707897
CID 54592960
CID 54592960
CID 13983950
CID 13983950
CID 53613708
CID 53613708
CID 53621389
CID 53621389
CID 86811650
CID 86811650
CID 46703425
CID 46703425
CID 10313298
CID 10313298
CID 129617832
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CID 21069837
CID 21069837

Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile (CID 107447283) is 4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile is N#Cc1ccc(-n2ncnc2CCl)cc1.
What is the InChIKey of 4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is OWVZVFUCFBFVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4/c11-5-10-13-7-14-15(10)9-3-1-8(6-12)2-4-9/h1-4,7H,5H2.
What are the key properties of 4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile?
4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 218.65 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 107447283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).