4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione

C16H11ClF3N3O2S2 — CID 149497286

IUPAC4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione
SMILESCn1ncn(-c2ccc(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1=S
InChIInChI=1S/C16H11ClF3N3O2S2/c1-22-15(26)23(9-21-22)10-2-4-11(5-3-10)27(24,25)12-6-7-14(17)13(8-12)16(18,19)20/h2-9H,1H3
InChIKeyZGHFRXOKIYPEMX-UHFFFAOYSA-N
MW433.86 g/mol
LogP4.45
Rot. Bonds3

About 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione (PubChem CID 149497286) has the molecular formula C16H11ClF3N3O2S2 and a molecular weight of 433.86 g/mol. Its IUPAC name is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione
PubChem CID149497286
Molecular FormulaC16H11ClF3N3O2S2
Molecular Weight433.86 g/mol
Exact Mass432.99
IUPAC Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione
SMILESCn1ncn(-c2ccc(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1=S
InChIInChI=1S/C16H11ClF3N3O2S2/c1-22-15(26)23(9-21-22)10-2-4-11(5-3-10)27(24,25)12-6-7-14(17)13(8-12)16(18,19)20/h2-9H,1H3
InChIKeyZGHFRXOKIYPEMX-UHFFFAOYSA-N
XLogP4.45
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 54.45
H-Bond Donors ≤ 50
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
N-(4-((4-Chloro-3-(trifluoromethyl)phenyl) sulfonyl)phenyl)-1,3,4-thiadiazol-2-amine
CID 72792468
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine
CID 73296233
1-(4-(4-Chloro-3-(trifluoromethyl)phenylsulfonyl)phenyl)thiourea
CID 90035543
1-Amino-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea
CID 90035654
N-[4-(4-chloro-3-methylphenyl)sulfonyl-3-fluorophenyl]-1,3,4-thiadiazol-2-amine
CID 118230874
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione
CID 139507403
4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 139507421
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione
CID 139507444
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 139507445
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]sulfinylphenyl]-1H-1,2,4-triazole-5-thione
CID 142581045

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione (CID 149497286) is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione is Cn1ncn(-c2ccc(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1=S.
What is the InChIKey of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione?
The InChIKey is ZGHFRXOKIYPEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2S2/c1-22-15(26)23(9-21-22)10-2-4-11(5-3-10)27(24,25)12-6-7-14(17)13(8-12)16(18,19)20/h2-9H,1H3.
What are the key properties of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione?
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione has a molecular weight of 433.86 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 149497286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).