(2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate

C22H19F3N4O3S — CID 155250297

IUPAC(2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1n[nH]nc1Sc1ccc(-c2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H19F3N4O3S/c23-22(24,25)21(31)32-20(30)18-19(27-28-26-18)33-17-10-6-15(7-11-17)14-4-8-16(9-5-14)29-12-2-1-3-13-29/h4-11H,1-3,12-13H2,(H,26,27,28)
InChIKeyLFGSYOSQCMSLGO-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.86
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate

(2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate (PubChem CID 155250297) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate
PubChem CID155250297
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC Name(2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1n[nH]nc1Sc1ccc(-c2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H19F3N4O3S/c23-22(24,25)21(31)32-20(30)18-19(27-28-26-18)33-17-10-6-15(7-11-17)14-4-8-16(9-5-14)29-12-2-1-3-13-29/h4-11H,1-3,12-13H2,(H,26,27,28)
InChIKeyLFGSYOSQCMSLGO-UHFFFAOYSA-N
XLogP4.86
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methylpropanoyl 3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyltriazole-4-carboperoxoate
CID 175062176
(2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate
CID 155250379
5-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 147828918
[1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate
CID 90255197
5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402955
2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid
CID 139572185
methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate
CID 168513404
4-piperidin-1-yl-2,6-bis[4-(trifluoromethoxy)phenyl]pyridine
CID 11634401
ethyl (2R)-2-[6-oxo-3-(4-piperidin-1-ylphenyl)pyridazin-1-yl]propanoate
CID 7658883
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
[2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate
CID 87188945
5-(4-morpholin-4-ylphenyl)-2H-triazole-4-carboxamide
CID 169402181

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate (CID 155250297) is (2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate is O=C(OC(=O)C(F)(F)F)c1n[nH]nc1Sc1ccc(-c2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate?
The InChIKey is LFGSYOSQCMSLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c23-22(24,25)21(31)32-20(30)18-19(27-28-26-18)33-17-10-6-15(7-11-17)14-4-8-16(9-5-14)29-12-2-1-3-13-29/h4-11H,1-3,12-13H2,(H,26,27,28).
What are the key properties of (2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate?
(2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate has a molecular weight of 476.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate is sourced from PubChem (CID 155250297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).