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

C20H19ClF3N5O2S2 — CID 139507445

IUPAC4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCN1CCN(c2cc(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)ccc2-n2cn[nH]c2=S)CC1
InChIInChI=1S/C20H19ClF3N5O2S2/c1-27-6-8-28(9-7-27)18-11-14(3-5-17(18)29-12-25-26-19(29)32)33(30,31)13-2-4-16(21)15(10-13)20(22,23)24/h2-5,10-12H,6-9H2,1H3,(H,26,32)
InChIKeyDDASGMSESIJHPI-UHFFFAOYSA-N
MW517.99 g/mol
LogP4.19
Rot. Bonds4

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

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139507445) has the molecular formula C20H19ClF3N5O2S2 and a molecular weight of 517.99 g/mol. Its IUPAC name is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID139507445
Molecular FormulaC20H19ClF3N5O2S2
Molecular Weight517.99 g/mol
Exact Mass517.06
IUPAC Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCN1CCN(c2cc(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)ccc2-n2cn[nH]c2=S)CC1
InChIInChI=1S/C20H19ClF3N5O2S2/c1-27-6-8-28(9-7-27)18-11-14(3-5-17(18)29-12-25-26-19(29)32)33(30,31)13-2-4-16(21)15(10-13)20(22,23)24/h2-5,10-12H,6-9H2,1H3,(H,26,32)
InChIKeyDDASGMSESIJHPI-UHFFFAOYSA-N
XLogP4.19
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.99
LogP ≤ 54.19
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-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione (CID 139507445) is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione is CN1CCN(c2cc(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)ccc2-n2cn[nH]c2=S)CC1.
What is the InChIKey of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DDASGMSESIJHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2S2/c1-27-6-8-28(9-7-27)18-11-14(3-5-17(18)29-12-25-26-19(29)32)33(30,31)13-2-4-16(21)15(10-13)20(22,23)24/h2-5,10-12H,6-9H2,1H3,(H,26,32).
What are the key properties of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 517.99 g/mol, XLogP of 4.19, 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-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139507445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).