4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione

C17H18F3N5S2 — CID 133321439

IUPAC4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2CCN(c3nc4cc(C(F)(F)F)ccc4s3)CC2)n[nH]c1=S
InChIInChI=1S/C17H18F3N5S2/c1-2-25-14(22-23-15(25)26)10-5-7-24(8-6-10)16-21-12-9-11(17(18,19)20)3-4-13(12)27-16/h3-4,9-10H,2,5-8H2,1H3,(H,23,26)
InChIKeyAIUSCAGOQQBMIX-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.97
Rot. Bonds3

About 4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione

4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 133321439) has the molecular formula C17H18F3N5S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione
PubChem CID133321439
Molecular FormulaC17H18F3N5S2
Molecular Weight413.49 g/mol
Exact Mass413.10
IUPAC Name4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2CCN(c3nc4cc(C(F)(F)F)ccc4s3)CC2)n[nH]c1=S
InChIInChI=1S/C17H18F3N5S2/c1-2-25-14(22-23-15(25)26)10-5-7-24(8-6-10)16-21-12-9-11(17(18,19)20)3-4-13(12)27-16/h3-4,9-10H,2,5-8H2,1H3,(H,23,26)
InChIKeyAIUSCAGOQQBMIX-UHFFFAOYSA-N
XLogP4.97
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(methoxymethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 133342919
2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 133318192
N-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetamide
CID 71996631
2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 133320724
methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate
CID 133398933
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine
CID 127494007
5-[(3S)-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
CID 100758069
N-(5-methyl-2-pyridinyl)-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 133318977
N-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-3-carboxamide
CID 133321824
2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 133320302
ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate
CID 133387200
2-(1-methyl-2-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 133320162

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione (CID 133321439) is 4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione is CCn1c(C2CCN(c3nc4cc(C(F)(F)F)ccc4s3)CC2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AIUSCAGOQQBMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5S2/c1-2-25-14(22-23-15(25)26)10-5-7-24(8-6-10)16-21-12-9-11(17(18,19)20)3-4-13(12)27-16/h3-4,9-10H,2,5-8H2,1H3,(H,23,26).
What are the key properties of 4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 413.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 133321439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).