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

C19H16ClF3N4O3S2 — CID 139507431

IUPAC4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(-n2cn[nH]c2=S)c(N2CCOCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N4O3S2/c20-15-3-1-12(9-14(15)19(21,22)23)32(28,29)13-2-4-16(27-11-24-25-18(27)31)17(10-13)26-5-7-30-8-6-26/h1-4,9-11H,5-8H2,(H,25,31)
InChIKeyLVSRXKVDSYTMNS-UHFFFAOYSA-N
MW504.94 g/mol
LogP4.27
Rot. Bonds4

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

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139507431) has the molecular formula C19H16ClF3N4O3S2 and a molecular weight of 504.94 g/mol. Its IUPAC name is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID139507431
Molecular FormulaC19H16ClF3N4O3S2
Molecular Weight504.94 g/mol
Exact Mass504.03
IUPAC Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(-n2cn[nH]c2=S)c(N2CCOCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N4O3S2/c20-15-3-1-12(9-14(15)19(21,22)23)32(28,29)13-2-4-16(27-11-24-25-18(27)31)17(10-13)26-5-7-30-8-6-26/h1-4,9-11H,5-8H2,(H,25,31)
InChIKeyLVSRXKVDSYTMNS-UHFFFAOYSA-N
XLogP4.27
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.94
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione (CID 139507431) is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione is O=S(=O)(c1ccc(-n2cn[nH]c2=S)c(N2CCOCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is LVSRXKVDSYTMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O3S2/c20-15-3-1-12(9-14(15)19(21,22)23)32(28,29)13-2-4-16(27-11-24-25-18(27)31)17(10-13)26-5-7-30-8-6-26/h1-4,9-11H,5-8H2,(H,25,31).
What are the key properties of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 504.94 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-morpholin-4-ylphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139507431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).