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

C13H14F3N5O3 — CID 122160328

IUPAC4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccno3)CC2)c1=O
InChIInChI=1S/C13H14F3N5O3/c1-19-11(13(14,15)16)18-21(12(19)23)8-3-6-20(7-4-8)10(22)9-2-5-17-24-9/h2,5,8H,3-4,6-7H2,1H3
InChIKeyBISRANASYQOBHS-UHFFFAOYSA-N
MW345.28 g/mol
LogP1.07
Rot. Bonds2

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

4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122160328) has the molecular formula C13H14F3N5O3 and a molecular weight of 345.28 g/mol. Its IUPAC name is 4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122160328
Molecular FormulaC13H14F3N5O3
Molecular Weight345.28 g/mol
Exact Mass345.10
IUPAC Name4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccno3)CC2)c1=O
InChIInChI=1S/C13H14F3N5O3/c1-19-11(13(14,15)16)18-21(12(19)23)8-3-6-20(7-4-8)10(22)9-2-5-17-24-9/h2,5,8H,3-4,6-7H2,1H3
InChIKeyBISRANASYQOBHS-UHFFFAOYSA-N
XLogP1.07
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268549
4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268719
4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 119103218
1,2-oxazol-5-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 171156342
2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122161718
1,2-oxazol-5-yl-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121164760
4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268617
cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 122268759
4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268530
2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268609
4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122161723
2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268674

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122160328) is 4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccno3)CC2)c1=O.
What is the InChIKey of 4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is BISRANASYQOBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O3/c1-19-11(13(14,15)16)18-21(12(19)23)8-3-6-20(7-4-8)10(22)9-2-5-17-24-9/h2,5,8H,3-4,6-7H2,1H3.
What are the key properties of 4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 345.28 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122160328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).