4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile

C17H13ClN4O — CID 54771793

IUPAC4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(COc3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C17H13ClN4O/c18-15-5-7-17(8-6-15)23-12-16-11-22(21-20-16)10-14-3-1-13(9-19)2-4-14/h1-8,11H,10,12H2
InChIKeyMMUATIBJASKUNI-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.43
Rot. Bonds5

About 4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile

4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile (PubChem CID 54771793) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile
PubChem CID54771793
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(COc3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C17H13ClN4O/c18-15-5-7-17(8-6-15)23-12-16-11-22(21-20-16)10-14-3-1-13(9-19)2-4-14/h1-8,11H,10,12H2
InChIKeyMMUATIBJASKUNI-UHFFFAOYSA-N
XLogP3.43
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile (CID 54771793) is 4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cc(COc3ccc(Cl)cc3)nn2)cc1.
What is the InChIKey of 4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is MMUATIBJASKUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c18-15-5-7-17(8-6-15)23-12-16-11-22(21-20-16)10-14-3-1-13(9-19)2-4-14/h1-8,11H,10,12H2.
What are the key properties of 4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile?
4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 324.77 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 54771793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).