2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride

C21H24ClFN4O — CID 154892402

IUPAC2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
SMILESCc1ccc(F)c(Cn2nc(C3CCCNC3)n(-c3ccccc3)c2=O)c1.Cl
InChIInChI=1S/C21H23FN4O.ClH/c1-15-9-10-19(22)17(12-15)14-25-21(27)26(18-7-3-2-4-8-18)20(24-25)16-6-5-11-23-13-16;/h2-4,7-10,12,16,23H,5-6,11,13-14H2,1H3;1H
InChIKeySNVDTCZGWRIKBK-UHFFFAOYSA-N
MW402.90 g/mol
LogP3.42
Rot. Bonds4

About 2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride

2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride (PubChem CID 154892402) has the molecular formula C21H24ClFN4O and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
PubChem CID154892402
Molecular FormulaC21H24ClFN4O
Molecular Weight402.90 g/mol
Exact Mass402.16
IUPAC Name2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
SMILESCc1ccc(F)c(Cn2nc(C3CCCNC3)n(-c3ccccc3)c2=O)c1.Cl
InChIInChI=1S/C21H23FN4O.ClH/c1-15-9-10-19(22)17(12-15)14-25-21(27)26(18-7-3-2-4-8-18)20(24-25)16-6-5-11-23-13-16;/h2-4,7-10,12,16,23H,5-6,11,13-14H2,1H3;1H
InChIKeySNVDTCZGWRIKBK-UHFFFAOYSA-N
XLogP3.42
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56875766
2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
CID 154885697
2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95558845
2-[(4-fluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56867287
2-(naphthalen-1-ylmethyl)-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56871829
2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95558060
4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one
CID 56701034
2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95559144
2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95525110
N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide
CID 95709625
2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95555587
5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one
CID 90542420

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride (CID 154892402) is 2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride is Cc1ccc(F)c(Cn2nc(C3CCCNC3)n(-c3ccccc3)c2=O)c1.Cl.
What is the InChIKey of 2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is SNVDTCZGWRIKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O.ClH/c1-15-9-10-19(22)17(12-15)14-25-21(27)26(18-7-3-2-4-8-18)20(24-25)16-6-5-11-23-13-16;/h2-4,7-10,12,16,23H,5-6,11,13-14H2,1H3;1H.
What are the key properties of 2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride?
2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 402.90 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 154892402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).