4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

C17H27F3N4O2 — CID 122268530

IUPAC4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCCCC(CCC)C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C17H27F3N4O2/c1-4-6-12(7-5-2)14(25)23-10-8-13(9-11-23)24-16(26)22(3)15(21-24)17(18,19)20/h12-13H,4-11H2,1-3H3
InChIKeyAOSQINATIDFVMC-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.98
Rot. Bonds6

About 4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268530) has the molecular formula C17H27F3N4O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268530
Molecular FormulaC17H27F3N4O2
Molecular Weight376.42 g/mol
Exact Mass376.21
IUPAC Name4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCCCC(CCC)C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C17H27F3N4O2/c1-4-6-12(7-5-2)14(25)23-10-8-13(9-11-23)24-16(26)22(3)15(21-24)17(18,19)20/h12-13H,4-11H2,1-3H3
InChIKeyAOSQINATIDFVMC-UHFFFAOYSA-N
XLogP2.98
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268530) is 4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is CCCC(CCC)C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1.
What is the InChIKey of 4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is AOSQINATIDFVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O2/c1-4-6-12(7-5-2)14(25)23-10-8-13(9-11-23)24-16(26)22(3)15(21-24)17(18,19)20/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 376.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).