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

C14H15F3N4O2S — CID 122268629

IUPAC4-methyl-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cccs3)CC2)c1=O
InChIInChI=1S/C14H15F3N4O2S/c1-19-12(14(15,16)17)18-21(13(19)23)9-4-6-20(7-5-9)11(22)10-3-2-8-24-10/h2-3,8-9H,4-7H2,1H3
InChIKeyCUWYZBHQVDCPTG-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.14
Rot. Bonds2

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

4-methyl-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268629) has the molecular formula C14H15F3N4O2S and a molecular weight of 360.36 g/mol. Its IUPAC name is 4-methyl-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268629
Molecular FormulaC14H15F3N4O2S
Molecular Weight360.36 g/mol
Exact Mass360.09
IUPAC Name4-methyl-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cccs3)CC2)c1=O
InChIInChI=1S/C14H15F3N4O2S/c1-19-12(14(15,16)17)18-21(13(19)23)9-4-6-20(7-5-9)11(22)10-3-2-8-24-10/h2-3,8-9H,4-7H2,1H3
InChIKeyCUWYZBHQVDCPTG-UHFFFAOYSA-N
XLogP2.14
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268629) is 4-methyl-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cccs3)CC2)c1=O.
What is the InChIKey of 4-methyl-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is CUWYZBHQVDCPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2S/c1-19-12(14(15,16)17)18-21(13(19)23)9-4-6-20(7-5-9)11(22)10-3-2-8-24-10/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 4-methyl-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 360.36 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).