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

C16H17F3N4O3S — CID 121020431

IUPAC2-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCC(=O)c1ccc(C(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)s1
InChIInChI=1S/C16H17F3N4O3S/c1-9(24)11-3-4-12(27-11)13(25)22-7-5-10(6-8-22)23-15(26)21(2)14(20-23)16(17,18)19/h3-4,10H,5-8H2,1-2H3
InChIKeyFHGOYXSUHPYNMP-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.34
Rot. Bonds3

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

2-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 121020431) has the molecular formula C16H17F3N4O3S and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID121020431
Molecular FormulaC16H17F3N4O3S
Molecular Weight402.40 g/mol
Exact Mass402.10
IUPAC Name2-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCC(=O)c1ccc(C(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)s1
InChIInChI=1S/C16H17F3N4O3S/c1-9(24)11-3-4-12(27-11)13(25)22-7-5-10(6-8-22)23-15(26)21(2)14(20-23)16(17,18)19/h3-4,10H,5-8H2,1-2H3
InChIKeyFHGOYXSUHPYNMP-UHFFFAOYSA-N
XLogP2.34
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 121020431) is 2-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is CC(=O)c1ccc(C(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)s1.
What is the InChIKey of 2-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is FHGOYXSUHPYNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3S/c1-9(24)11-3-4-12(27-11)13(25)22-7-5-10(6-8-22)23-15(26)21(2)14(20-23)16(17,18)19/h3-4,10H,5-8H2,1-2H3.
What are the key properties of 2-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 402.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121020431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).