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

C15H10ClF3N4O2S2 — CID 153379643

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C15H10ClF3N4O2S2/c16-13-6-1-9(7-12(13)15(17,18)19)22-27(24,25)11-4-2-10(3-5-11)23-8-20-21-14(23)26/h1-8,22H,(H,21,26)
InChIKeyDNIYDGGSYMQHIF-UHFFFAOYSA-N
MW434.85 g/mol
LogP4.40
Rot. Bonds4

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide (PubChem CID 153379643) has the molecular formula C15H10ClF3N4O2S2 and a molecular weight of 434.85 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide
PubChem CID153379643
Molecular FormulaC15H10ClF3N4O2S2
Molecular Weight434.85 g/mol
Exact Mass433.99
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C15H10ClF3N4O2S2/c16-13-6-1-9(7-12(13)15(17,18)19)22-27(24,25)11-4-2-10(3-5-11)23-8-20-21-14(23)26/h1-8,22H,(H,21,26)
InChIKeyDNIYDGGSYMQHIF-UHFFFAOYSA-N
XLogP4.40
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 139507438
4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 6502088
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea
CID 90125196
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione
CID 142581045
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 153379629
1-[4-[[4-Chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1-methanimidoylthiourea
CID 153379639
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 153379655
4-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole
CID 154697689
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 156694731
4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 160983369
N-(4-chlorophenyl)-3-{5-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}benzene-1-sulfonamide
CID 2375069
5-{1-[(4-chlorophenyl)sulfonyl]-4-piperidinyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 3851520

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide (CID 153379643) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2cn[nH]c2=S)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide?
The InChIKey is DNIYDGGSYMQHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4O2S2/c16-13-6-1-9(7-12(13)15(17,18)19)22-27(24,25)11-4-2-10(3-5-11)23-8-20-21-14(23)26/h1-8,22H,(H,21,26).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide has a molecular weight of 434.85 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 153379643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).