4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol

C23H21N3O — CID 51355701

IUPAC4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol
SMILESOc1ccc(-c2ccc(-c3cn(CCCc4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C23H21N3O/c27-22-14-12-20(13-15-22)19-8-10-21(11-9-19)23-17-26(25-24-23)16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15,17,27H,4,7,16H2
InChIKeyNIXYIYZZGPOGPX-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.95
Rot. Bonds6

About 4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol

4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol (PubChem CID 51355701) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol.

Molecular Properties

Compound Name4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol
PubChem CID51355701
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol
SMILESOc1ccc(-c2ccc(-c3cn(CCCc4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C23H21N3O/c27-22-14-12-20(13-15-22)19-8-10-21(11-9-19)23-17-26(25-24-23)16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15,17,27H,4,7,16H2
InChIKeyNIXYIYZZGPOGPX-UHFFFAOYSA-N
XLogP4.95
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol?
The IUPAC name of 4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol (CID 51355701) is 4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol.
What is the SMILES notation for 4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol?
The canonical SMILES for 4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol is Oc1ccc(-c2ccc(-c3cn(CCCc4ccccc4)nn3)cc2)cc1.
What is the InChIKey of 4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol?
The InChIKey is NIXYIYZZGPOGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c27-22-14-12-20(13-15-22)19-8-10-21(11-9-19)23-17-26(25-24-23)16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15,17,27H,4,7,16H2.
What are the key properties of 4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol?
4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol has a molecular weight of 355.44 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenol is sourced from PubChem (CID 51355701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).