2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride

C17H24Cl2F2N4O2 — CID 154887362

IUPAC2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride
SMILESCCn1c(C2CCCNC2)nn(Cc2cccc(OC(F)F)c2)c1=O.Cl.Cl
InChIInChI=1S/C17H22F2N4O2.2ClH/c1-2-22-15(13-6-4-8-20-10-13)21-23(17(22)24)11-12-5-3-7-14(9-12)25-16(18)19;;/h3,5,7,9,13,16,20H,2,4,6,8,10-11H2,1H3;2*1H
InChIKeyCHRSKBQZFGCCOV-UHFFFAOYSA-N
MW425.31 g/mol
LogP3.03
Rot. Bonds6

About 2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride

2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride (PubChem CID 154887362) has the molecular formula C17H24Cl2F2N4O2 and a molecular weight of 425.31 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride
PubChem CID154887362
Molecular FormulaC17H24Cl2F2N4O2
Molecular Weight425.31 g/mol
Exact Mass424.12
IUPAC Name2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride
SMILESCCn1c(C2CCCNC2)nn(Cc2cccc(OC(F)F)c2)c1=O.Cl.Cl
InChIInChI=1S/C17H22F2N4O2.2ClH/c1-2-22-15(13-6-4-8-20-10-13)21-23(17(22)24)11-12-5-3-7-14(9-12)25-16(18)19;;/h3,5,7,9,13,16,20H,2,4,6,8,10-11H2,1H3;2*1H
InChIKeyCHRSKBQZFGCCOV-UHFFFAOYSA-N
XLogP3.03
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride with MolForge

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Related Compounds

4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56715911
4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride
CID 171687125
2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
CID 154885697
2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95199392
2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95558060
7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 56707452
4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95230693
4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one
CID 95218629
methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate
CID 95202309
4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one
CID 95214808
4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
CID 154890069
4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95212980

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride?
The IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride (CID 154887362) is 2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride.
What is the SMILES notation for 2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride?
The canonical SMILES for 2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride is CCn1c(C2CCCNC2)nn(Cc2cccc(OC(F)F)c2)c1=O.Cl.Cl.
What is the InChIKey of 2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride?
The InChIKey is CHRSKBQZFGCCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O2.2ClH/c1-2-22-15(13-6-4-8-20-10-13)21-23(17(22)24)11-12-5-3-7-14(9-12)25-16(18)19;;/h3,5,7,9,13,16,20H,2,4,6,8,10-11H2,1H3;2*1H.
What are the key properties of 2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride?
2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride has a molecular weight of 425.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride is sourced from PubChem (CID 154887362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).