2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

C18H24F2N4O — CID 50978189

IUPAC2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(Cc2ccc(C)c(F)c2F)c1=O
InChIInChI=1S/C18H24F2N4O/c1-3-23-15(10-13-6-8-21-9-7-13)22-24(18(23)25)11-14-5-4-12(2)16(19)17(14)20/h4-5,13,21H,3,6-11H2,1-2H3
InChIKeyQSIGNGOUNOFVAY-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.24
Rot. Bonds5

About 2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 50978189) has the molecular formula C18H24F2N4O and a molecular weight of 350.41 g/mol. Its IUPAC name is 2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID50978189
Molecular FormulaC18H24F2N4O
Molecular Weight350.41 g/mol
Exact Mass350.19
IUPAC Name2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(Cc2ccc(C)c(F)c2F)c1=O
InChIInChI=1S/C18H24F2N4O/c1-3-23-15(10-13-6-8-21-9-7-13)22-24(18(23)25)11-14-5-4-12(2)16(19)17(14)20/h4-5,13,21H,3,6-11H2,1-2H3
InChIKeyQSIGNGOUNOFVAY-UHFFFAOYSA-N
XLogP2.24
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 50978189) is 2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is CCn1c(CC2CCNCC2)nn(Cc2ccc(C)c(F)c2F)c1=O.
What is the InChIKey of 2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is QSIGNGOUNOFVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O/c1-3-23-15(10-13-6-8-21-9-7-13)22-24(18(23)25)11-14-5-4-12(2)16(19)17(14)20/h4-5,13,21H,3,6-11H2,1-2H3.
What are the key properties of 2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 350.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 50978189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).