3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide

C20H17ClF3N6O2S+ — CID 143317209

IUPAC3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCN(c3n[nH]c(C(F)(F)F)[n+]3-c3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C20H16ClF3N6O2S/c21-13-5-7-14(8-6-13)30-18(20(22,23)24)25-26-19(30)29-11-9-28(10-12-29)17-15-3-1-2-4-16(15)33(31,32)27-17/h1-8H,9-12H2/p+1
InChIKeyQJTRCOSFCREFII-UHFFFAOYSA-O
MW497.91 g/mol
LogP2.63
Rot. Bonds2

About 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide

3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 143317209) has the molecular formula C20H17ClF3N6O2S+ and a molecular weight of 497.91 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
PubChem CID143317209
Molecular FormulaC20H17ClF3N6O2S+
Molecular Weight497.91 g/mol
Exact Mass497.08
IUPAC Name3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCN(c3n[nH]c(C(F)(F)F)[n+]3-c3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C20H16ClF3N6O2S/c21-13-5-7-14(8-6-13)30-18(20(22,23)24)25-26-19(30)29-11-9-28(10-12-29)17-15-3-1-2-4-16(15)33(31,32)27-17/h1-8H,9-12H2/p+1
InChIKeyQJTRCOSFCREFII-UHFFFAOYSA-O
XLogP2.63
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.91
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxypiperidin-1-yl)-1,2-benzothiazole 1,1-dioxide
CID 133270595
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpiperidin-4-ol
CID 80701942
4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
CID 163352175
3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 133431566
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methanone
CID 55970169
3-(4-imidazo[1,2-a]pyrazin-8-ylpiperazin-1-yl)-1,2-benzothiazole 1,1-dioxide
CID 165433676
3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 38275078
2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine
CID 82688769
3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide
CID 133352002
N-(2-chlorophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 26574894
3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 163356784
3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 133462505

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide (CID 143317209) is 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CCN(c3n[nH]c(C(F)(F)F)[n+]3-c3ccc(Cl)cc3)CC2)c2ccccc21.
What is the InChIKey of 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is QJTRCOSFCREFII-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16ClF3N6O2S/c21-13-5-7-14(8-6-13)30-18(20(22,23)24)25-26-19(30)29-11-9-28(10-12-29)17-15-3-1-2-4-16(15)33(31,32)27-17/h1-8H,9-12H2/p+1.
What are the key properties of 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 497.91 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 143317209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).