5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride

C25H23ClFN3 — CID 159516173

IUPAC5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride
SMILESCl.Fc1ccc(-c2cccc(-c3ncn[nH]3)c2)cc1CCC1Cc2ccccc2C1
InChIInChI=1S/C25H22FN3.ClH/c26-24-11-10-21(20-6-3-7-23(15-20)25-27-16-28-29-25)14-22(24)9-8-17-12-18-4-1-2-5-19(18)13-17;/h1-7,10-11,14-17H,8-9,12-13H2,(H,27,28,29);1H
InChIKeyQNAYRJGBLUQIIS-UHFFFAOYSA-N
MW419.93 g/mol
LogP6.05
Rot. Bonds5

About 5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride

5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride (PubChem CID 159516173) has the molecular formula C25H23ClFN3 and a molecular weight of 419.93 g/mol. Its IUPAC name is 5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride
PubChem CID159516173
Molecular FormulaC25H23ClFN3
Molecular Weight419.93 g/mol
Exact Mass419.16
IUPAC Name5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride
SMILESCl.Fc1ccc(-c2cccc(-c3ncn[nH]3)c2)cc1CCC1Cc2ccccc2C1
InChIInChI=1S/C25H22FN3.ClH/c26-24-11-10-21(20-6-3-7-23(15-20)25-27-16-28-29-25)14-22(24)9-8-17-12-18-4-1-2-5-19(18)13-17;/h1-7,10-11,14-17H,8-9,12-13H2,(H,27,28,29);1H
InChIKeyQNAYRJGBLUQIIS-UHFFFAOYSA-N
XLogP6.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.93
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride?
The IUPAC name of 5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride (CID 159516173) is 5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride?
The canonical SMILES for 5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride is Cl.Fc1ccc(-c2cccc(-c3ncn[nH]3)c2)cc1CCC1Cc2ccccc2C1.
What is the InChIKey of 5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride?
The InChIKey is QNAYRJGBLUQIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3.ClH/c26-24-11-10-21(20-6-3-7-23(15-20)25-27-16-28-29-25)14-22(24)9-8-17-12-18-4-1-2-5-19(18)13-17;/h1-7,10-11,14-17H,8-9,12-13H2,(H,27,28,29);1H.
What are the key properties of 5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride?
5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride has a molecular weight of 419.93 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 159516173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).