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

C16H11ClF3N3O2S2 — CID 153379655

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(Cc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C16H11ClF3N3O2S2/c17-14-6-1-10(7-13(14)16(18,19)20)8-27(24,25)12-4-2-11(3-5-12)23-9-21-22-15(23)26/h1-7,9H,8H2,(H,22,26)
InChIKeyJTTYAMKCTNTDKF-UHFFFAOYSA-N
MW433.86 g/mol
LogP4.58
Rot. Bonds4

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

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 153379655) 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]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID153379655
Molecular FormulaC16H11ClF3N3O2S2
Molecular Weight433.86 g/mol
Exact Mass432.99
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(Cc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C16H11ClF3N3O2S2/c17-14-6-1-10(7-13(14)16(18,19)20)8-27(24,25)12-4-2-11(3-5-12)23-9-21-22-15(23)26/h1-7,9H,8H2,(H,22,26)
InChIKeyJTTYAMKCTNTDKF-UHFFFAOYSA-N
XLogP4.58
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 54.58
H-Bond Donors ≤ 51
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-[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]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
1-[4-[[4-Chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1-methanimidoylthiourea
CID 153379628
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 153379629
1-[4-[1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]sulfonylphenyl]-1-methanimidoylthiourea
CID 153379642
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide
CID 153379643
4-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole
CID 154697689
4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 160983369

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione (CID 153379655) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione is O=S(=O)(Cc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2cn[nH]c2=S)cc1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JTTYAMKCTNTDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2S2/c17-14-6-1-10(7-13(14)16(18,19)20)8-27(24,25)12-4-2-11(3-5-12)23-9-21-22-15(23)26/h1-7,9H,8H2,(H,22,26).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 433.86 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 153379655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).