2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol

C22H23FN4O — CID 135842863

IUPAC2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1nc(/C=C/c2ccc(F)cc2)nn1CN1CCCCC1
InChIInChI=1S/C22H23FN4O/c23-18-11-8-17(9-12-18)10-13-21-24-22(19-6-2-3-7-20(19)28)27(25-21)16-26-14-4-1-5-15-26/h2-3,6-13,28H,1,4-5,14-16H2/b13-10+
InChIKeyXKNWPNILUBLYIW-JLHYYAGUSA-N
MW378.45 g/mol
LogP4.40
Rot. Bonds5

About 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol

2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol (PubChem CID 135842863) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol
PubChem CID135842863
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1nc(/C=C/c2ccc(F)cc2)nn1CN1CCCCC1
InChIInChI=1S/C22H23FN4O/c23-18-11-8-17(9-12-18)10-13-21-24-22(19-6-2-3-7-20(19)28)27(25-21)16-26-14-4-1-5-15-26/h2-3,6-13,28H,1,4-5,14-16H2/b13-10+
InChIKeyXKNWPNILUBLYIW-JLHYYAGUSA-N
XLogP4.40
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol with MolForge

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Related Compounds

2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenol
CID 2312645
2-(5-Phenyl-1H-[1,2,4]triazol-3-yl)-phenol
CID 677535
2-[4-Benzyl-5-(2-morpholin-4-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-phenol
CID 649060
2-[4-Amino-6-(5-fluoro-1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]phenol
CID 136026130
5-(2-hydroxyphenyl)-N,N,3-trimethyl-1H-1,2,4-triazole-1-sulfonamide
CID 940797
2-{1-[2-(diethylamino)ethyl]-3-methyl-1H-1,2,4-triazol-5-yl}phenol
CID 1251433
3-[5-(3-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 25093383
4-[5-(4-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 135899490
[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 3168998
2-{4-Amino-6-[2-(4-fluorophenyl)vinyl]-1,3,5-triazin-2-yl}phenol
CID 5294237
2-[4-Amino-5-(2-hydroxy-3-methylphenyl)-1,2,4-triazol-3-yl]-6-methylphenol
CID 136502357
1-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-3-(2H-tetrazol-5-yl)propan-2-one
CID 168276788

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol (CID 135842863) is 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol is Oc1ccccc1-c1nc(/C=C/c2ccc(F)cc2)nn1CN1CCCCC1.
What is the InChIKey of 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol?
The InChIKey is XKNWPNILUBLYIW-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H23FN4O/c23-18-11-8-17(9-12-18)10-13-21-24-22(19-6-2-3-7-20(19)28)27(25-21)16-26-14-4-1-5-15-26/h2-3,6-13,28H,1,4-5,14-16H2/b13-10+.
What are the key properties of 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol?
2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol has a molecular weight of 378.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135842863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).