4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione

C19H18ClF3N4O2S2 — CID 139507444

IUPAC4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1cc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc1-n1cn[nH]c1=S
InChIInChI=1S/C19H18ClF3N4O2S2/c1-3-26(4-2)17-10-13(6-8-16(17)27-11-24-25-18(27)30)31(28,29)12-5-7-15(20)14(9-12)19(21,22)23/h5-11H,3-4H2,1-2H3,(H,25,30)
InChIKeyJWVWPSZZNXQXEQ-UHFFFAOYSA-N
MW490.96 g/mol
LogP5.28
Rot. Bonds6

About 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139507444) has the molecular formula C19H18ClF3N4O2S2 and a molecular weight of 490.96 g/mol. Its IUPAC name is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID139507444
Molecular FormulaC19H18ClF3N4O2S2
Molecular Weight490.96 g/mol
Exact Mass490.05
IUPAC Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1cc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc1-n1cn[nH]c1=S
InChIInChI=1S/C19H18ClF3N4O2S2/c1-3-26(4-2)17-10-13(6-8-16(17)27-11-24-25-18(27)30)31(28,29)12-5-7-15(20)14(9-12)19(21,22)23/h5-11H,3-4H2,1-2H3,(H,25,30)
InChIKeyJWVWPSZZNXQXEQ-UHFFFAOYSA-N
XLogP5.28
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.96
LogP ≤ 55.28
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

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 139507438
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione
CID 139507403
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione
CID 139507431
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 139507445
1-[5-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine
CID 139507458
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione
CID 139507461
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione
CID 139507462
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione
CID 142581045
4-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione
CID 149497286
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one
CID 151069797
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 153379629
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 153379655

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione (CID 139507444) is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione is CCN(CC)c1cc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc1-n1cn[nH]c1=S.
What is the InChIKey of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JWVWPSZZNXQXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O2S2/c1-3-26(4-2)17-10-13(6-8-16(17)27-11-24-25-18(27)30)31(28,29)12-5-7-15(20)14(9-12)19(21,22)23/h5-11H,3-4H2,1-2H3,(H,25,30).
What are the key properties of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 490.96 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139507444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).