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

C15H9ClF3N3OS2 — CID 142581045

IUPAC4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(c1ccc(-n2cn[nH]c2=S)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3N3OS2/c16-13-6-5-11(7-12(13)15(17,18)19)25(23)10-3-1-9(2-4-10)22-8-20-21-14(22)24/h1-8H,(H,21,24)
InChIKeyGOPSZPCGMXVKFQ-UHFFFAOYSA-N
MW403.84 g/mol
LogP4.77
Rot. Bonds3

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

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 142581045) has the molecular formula C15H9ClF3N3OS2 and a molecular weight of 403.84 g/mol. Its IUPAC name is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID142581045
Molecular FormulaC15H9ClF3N3OS2
Molecular Weight403.84 g/mol
Exact Mass402.98
IUPAC Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(c1ccc(-n2cn[nH]c2=S)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3N3OS2/c16-13-6-5-11(7-12(13)15(17,18)19)25(23)10-3-1-9(2-4-10)22-8-20-21-14(22)24/h1-8H,(H,21,24)
InChIKeyGOPSZPCGMXVKFQ-UHFFFAOYSA-N
XLogP4.77
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
N-(4-((4-chloro-3-(trifluoromethyl)phenyl)sulfonyl)phenyl)hydrazinecarbothioamide
CID 90035594
1-Amino-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea
CID 90035654
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-2H-tetrazol-5-amine
CID 90035658
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione (CID 142581045) is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione is O=S(c1ccc(-n2cn[nH]c2=S)cc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GOPSZPCGMXVKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3OS2/c16-13-6-5-11(7-12(13)15(17,18)19)25(23)10-3-1-9(2-4-10)22-8-20-21-14(22)24/h1-8H,(H,21,24).
What are the key properties of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 403.84 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 142581045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).