5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one

C18H24N4O2 — CID 71793115

IUPAC5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCCCC(=O)N1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C18H24N4O2/c1-3-7-16(23)21-12-10-14(11-13-21)17-19-20(2)18(24)22(17)15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13H2,1-2H3
InChIKeyZFMMXEFWRVYLBH-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.08
Rot. Bonds4

About 5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 71793115) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID71793115
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCCCC(=O)N1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C18H24N4O2/c1-3-7-16(23)21-12-10-14(11-13-21)17-19-20(2)18(24)22(17)15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13H2,1-2H3
InChIKeyZFMMXEFWRVYLBH-UHFFFAOYSA-N
XLogP2.08
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 71793115) is 5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one is CCCC(=O)N1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is ZFMMXEFWRVYLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-3-7-16(23)21-12-10-14(11-13-21)17-19-20(2)18(24)22(17)15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13H2,1-2H3.
What are the key properties of 5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 328.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butanoylpiperidin-4-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71793115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).