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

C14H14ClF3N4O2S — CID 119103214

IUPAC2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc(Cl)s3)CC2)c1=O
InChIInChI=1S/C14H14ClF3N4O2S/c1-20-12(14(16,17)18)19-22(13(20)24)8-4-6-21(7-5-8)11(23)9-2-3-10(15)25-9/h2-3,8H,4-7H2,1H3
InChIKeyABDSLVIKFRMULH-UHFFFAOYSA-N
MW394.81 g/mol
LogP2.79
Rot. Bonds2

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

2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 119103214) has the molecular formula C14H14ClF3N4O2S and a molecular weight of 394.81 g/mol. Its IUPAC name is 2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID119103214
Molecular FormulaC14H14ClF3N4O2S
Molecular Weight394.81 g/mol
Exact Mass394.05
IUPAC Name2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc(Cl)s3)CC2)c1=O
InChIInChI=1S/C14H14ClF3N4O2S/c1-20-12(14(16,17)18)19-22(13(20)24)8-4-6-21(7-5-8)11(23)9-2-3-10(15)25-9/h2-3,8H,4-7H2,1H3
InChIKeyABDSLVIKFRMULH-UHFFFAOYSA-N
XLogP2.79
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl)-4-ethyl-1-(2-methoxyethyl)-1H-1,2,4-triazol-5(4H)-one
CID 71793169
5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-thiophenecarboxamide
CID 91922726
5-chloro-N-{2-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]ethyl}thiophene-2-carboxamide
CID 71793282
1-(1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 119103225
1-(1-(4-bromothiophene-2-carbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 121020428
1-(1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 121020431
4-methyl-1-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 122244896
4-methyl-1-(1-(thiophene-2-carbonyl)piperidin-4-yl)-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 122268629
1-[1-(5-Chlorothiophene-2-carbonyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 126852957
3-(1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl)-4-cyclopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90540765
3-(1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl)-4-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90541314
3-(1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl)-4-cyclopentyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 121115009

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 119103214) is 2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(5-chlorothiophene-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)c3ccc(Cl)s3)CC2)c1=O.
What is the InChIKey of 2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is ABDSLVIKFRMULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O2S/c1-20-12(14(16,17)18)19-22(13(20)24)8-4-6-21(7-5-8)11(23)9-2-3-10(15)25-9/h2-3,8H,4-7H2,1H3.
What are the key properties of 2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 394.81 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 119103214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).