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

C17H14ClF3N4O3S2 — CID 139507462

IUPAC4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(-n2cn[nH]c2=S)c(NCCO)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H14ClF3N4O3S2/c18-13-3-1-10(7-12(13)17(19,20)21)30(27,28)11-2-4-15(14(8-11)22-5-6-26)25-9-23-24-16(25)29/h1-4,7-9,22,26H,5-6H2,(H,24,29)
InChIKeyWQWQZKLHSMNXSN-UHFFFAOYSA-N
MW478.91 g/mol
LogP3.84
Rot. Bonds6

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

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139507462) has the molecular formula C17H14ClF3N4O3S2 and a molecular weight of 478.91 g/mol. Its IUPAC name is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID139507462
Molecular FormulaC17H14ClF3N4O3S2
Molecular Weight478.91 g/mol
Exact Mass478.01
IUPAC Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(-n2cn[nH]c2=S)c(NCCO)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H14ClF3N4O3S2/c18-13-3-1-10(7-12(13)17(19,20)21)30(27,28)11-2-4-15(14(8-11)22-5-6-26)25-9-23-24-16(25)29/h1-4,7-9,22,26H,5-6H2,(H,24,29)
InChIKeyWQWQZKLHSMNXSN-UHFFFAOYSA-N
XLogP3.84
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 53.84
H-Bond Donors ≤ 53
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-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione (CID 139507462) is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione is O=S(=O)(c1ccc(-n2cn[nH]c2=S)c(NCCO)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is WQWQZKLHSMNXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O3S2/c18-13-3-1-10(7-12(13)17(19,20)21)30(27,28)11-2-4-15(14(8-11)22-5-6-26)25-9-23-24-16(25)29/h1-4,7-9,22,26H,5-6H2,(H,24,29).
What are the key properties of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 478.91 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 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-(2-hydroxyethylamino)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139507462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).