4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile

C25H20Cl2N4O — CID 66704085

IUPAC4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H20Cl2N4O/c1-16(2)24-23(31(30-29-24)25-21(26)4-3-5-22(25)27)15-32-20-12-10-19(11-13-20)18-8-6-17(14-28)7-9-18/h3-13,16H,15H2,1-2H3
InChIKeyHQBSICCBOJBSSE-UHFFFAOYSA-N
MW463.37 g/mol
LogP6.82
Rot. Bonds6

About 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile

4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile (PubChem CID 66704085) has the molecular formula C25H20Cl2N4O and a molecular weight of 463.37 g/mol. Its IUPAC name is 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile
PubChem CID66704085
Molecular FormulaC25H20Cl2N4O
Molecular Weight463.37 g/mol
Exact Mass462.10
IUPAC Name4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H20Cl2N4O/c1-16(2)24-23(31(30-29-24)25-21(26)4-3-5-22(25)27)15-32-20-12-10-19(11-13-20)18-8-6-17(14-28)7-9-18/h3-13,16H,15H2,1-2H3
InChIKeyHQBSICCBOJBSSE-UHFFFAOYSA-N
XLogP6.82
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile (CID 66704085) is 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile is CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile?
The InChIKey is HQBSICCBOJBSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O/c1-16(2)24-23(31(30-29-24)25-21(26)4-3-5-22(25)27)15-32-20-12-10-19(11-13-20)18-8-6-17(14-28)7-9-18/h3-13,16H,15H2,1-2H3.
What are the key properties of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile?
4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile has a molecular weight of 463.37 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzonitrile is sourced from PubChem (CID 66704085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).