2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile

C21H12Cl2N4O — CID 86346099

IUPAC2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cnnn1-c1ccccc1Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H12Cl2N4O/c22-15-9-10-17(23)21(11-15)28-20-8-4-3-7-18(20)27-19(13-25-26-27)16-6-2-1-5-14(16)12-24/h1-11,13H
InChIKeyOVQJFLFTYCOXGU-UHFFFAOYSA-N
MW407.26 g/mol
LogP5.91
Rot. Bonds4

About 2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile

2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile (PubChem CID 86346099) has the molecular formula C21H12Cl2N4O and a molecular weight of 407.26 g/mol. Its IUPAC name is 2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile
PubChem CID86346099
Molecular FormulaC21H12Cl2N4O
Molecular Weight407.26 g/mol
Exact Mass406.04
IUPAC Name2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cnnn1-c1ccccc1Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H12Cl2N4O/c22-15-9-10-17(23)21(11-15)28-20-8-4-3-7-18(20)27-19(13-25-26-27)16-6-2-1-5-14(16)12-24/h1-11,13H
InChIKeyOVQJFLFTYCOXGU-UHFFFAOYSA-N
XLogP5.91
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.26
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile?
The IUPAC name of 2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile (CID 86346099) is 2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile.
What is the SMILES notation for 2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile?
The canonical SMILES for 2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile is N#Cc1ccccc1-c1cnnn1-c1ccccc1Oc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile?
The InChIKey is OVQJFLFTYCOXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N4O/c22-15-9-10-17(23)21(11-15)28-20-8-4-3-7-18(20)27-19(13-25-26-27)16-6-2-1-5-14(16)12-24/h1-11,13H.
What are the key properties of 2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile?
2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile has a molecular weight of 407.26 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,5-dichlorophenoxy)phenyl]triazol-4-yl]benzonitrile is sourced from PubChem (CID 86346099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).