N-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide

C21H14ClF3N4O2S2 — CID 2375069

IUPACN-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1)c1cccc(-c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H14ClF3N4O2S2/c22-15-7-9-16(10-8-15)28-33(30,31)18-6-1-3-13(11-18)19-26-27-20(32)29(19)17-5-2-4-14(12-17)21(23,24)25/h1-12,28H,(H,27,32)
InChIKeyIRJIYSRMINUYPZ-UHFFFAOYSA-N
MW510.95 g/mol
LogP6.07
Rot. Bonds5

About N-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide

N-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 2375069) has the molecular formula C21H14ClF3N4O2S2 and a molecular weight of 510.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID2375069
Molecular FormulaC21H14ClF3N4O2S2
Molecular Weight510.95 g/mol
Exact Mass510.02
IUPAC NameN-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1)c1cccc(-c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H14ClF3N4O2S2/c22-15-7-9-16(10-8-15)28-33(30,31)18-6-1-3-13(11-18)19-26-27-20(32)29(19)17-5-2-4-14(12-17)21(23,24)25/h1-12,28H,(H,27,32)
InChIKeyIRJIYSRMINUYPZ-UHFFFAOYSA-N
XLogP6.07
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.95
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide (CID 2375069) is N-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide is O=S(=O)(Nc1ccc(Cl)cc1)c1cccc(-c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is IRJIYSRMINUYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2S2/c22-15-7-9-16(10-8-15)28-33(30,31)18-6-1-3-13(11-18)19-26-27-20(32)29(19)17-5-2-4-14(12-17)21(23,24)25/h1-12,28H,(H,27,32).
What are the key properties of N-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
N-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 510.95 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 2375069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).