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

C14H14BrF3N4O2S — CID 121020428

IUPAC2-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(Br)cs3)CC2)c1=O
InChIInChI=1S/C14H14BrF3N4O2S/c1-20-12(14(16,17)18)19-22(13(20)24)9-2-4-21(5-3-9)11(23)10-6-8(15)7-25-10/h6-7,9H,2-5H2,1H3
InChIKeyDZJOFIFMISWYIK-UHFFFAOYSA-N
MW439.26 g/mol
LogP2.90
Rot. Bonds2

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

2-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 121020428) has the molecular formula C14H14BrF3N4O2S and a molecular weight of 439.26 g/mol. Its IUPAC name is 2-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID121020428
Molecular FormulaC14H14BrF3N4O2S
Molecular Weight439.26 g/mol
Exact Mass438.00
IUPAC Name2-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(Br)cs3)CC2)c1=O
InChIInChI=1S/C14H14BrF3N4O2S/c1-20-12(14(16,17)18)19-22(13(20)24)9-2-4-21(5-3-9)11(23)10-6-8(15)7-25-10/h6-7,9H,2-5H2,1H3
InChIKeyDZJOFIFMISWYIK-UHFFFAOYSA-N
XLogP2.90
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 121020428) is 2-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(Br)cs3)CC2)c1=O.
What is the InChIKey of 2-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is DZJOFIFMISWYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N4O2S/c1-20-12(14(16,17)18)19-22(13(20)24)9-2-4-21(5-3-9)11(23)10-6-8(15)7-25-10/h6-7,9H,2-5H2,1H3.
What are the key properties of 2-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 439.26 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121020428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).