4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile

C22H18N4O2 — CID 661442

IUPAC4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCC(O)Cn3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C22H18N4O2/c23-13-16-5-7-17(8-6-16)18-9-11-20(12-10-18)28-15-19(27)14-26-22-4-2-1-3-21(22)24-25-26/h1-12,19,27H,14-15H2
InChIKeyYCYFLHCSXRDZFY-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.41
Rot. Bonds6

About 4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile

4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile (PubChem CID 661442) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile
PubChem CID661442
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCC(O)Cn3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C22H18N4O2/c23-13-16-5-7-17(8-6-16)18-9-11-20(12-10-18)28-15-19(27)14-26-22-4-2-1-3-21(22)24-25-26/h1-12,19,27H,14-15H2
InChIKeyYCYFLHCSXRDZFY-UHFFFAOYSA-N
XLogP3.41
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile (CID 661442) is 4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCC(O)Cn3nnc4ccccc43)cc2)cc1.
What is the InChIKey of 4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile?
The InChIKey is YCYFLHCSXRDZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c23-13-16-5-7-17(8-6-16)18-9-11-20(12-10-18)28-15-19(27)14-26-22-4-2-1-3-21(22)24-25-26/h1-12,19,27H,14-15H2.
What are the key properties of 4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile?
4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile has a molecular weight of 370.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile is sourced from PubChem (CID 661442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).