(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

C18H20F3N4S2+ — CID 7911466

IUPAC(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESCCn1c(-c2cccs2)nn(C[NH+](C)Cc2ccc(C(F)(F)F)cc2)c1=S
InChIInChI=1S/C18H19F3N4S2/c1-3-24-16(15-5-4-10-27-15)22-25(17(24)26)12-23(2)11-13-6-8-14(9-7-13)18(19,20)21/h4-10H,3,11-12H2,1-2H3/p+1
InChIKeyLQHGESYZITUHTK-UHFFFAOYSA-O
MW413.51 g/mol
LogP3.85
Rot. Bonds6

About (4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 7911466) has the molecular formula C18H20F3N4S2+ and a molecular weight of 413.51 g/mol. Its IUPAC name is (4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID7911466
Molecular FormulaC18H20F3N4S2+
Molecular Weight413.51 g/mol
Exact Mass413.11
IUPAC Name(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESCCn1c(-c2cccs2)nn(C[NH+](C)Cc2ccc(C(F)(F)F)cc2)c1=S
InChIInChI=1S/C18H19F3N4S2/c1-3-24-16(15-5-4-10-27-15)22-25(17(24)26)12-23(2)11-13-6-8-14(9-7-13)18(19,20)21/h4-10H,3,11-12H2,1-2H3/p+1
InChIKeyLQHGESYZITUHTK-UHFFFAOYSA-O
XLogP3.85
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of (4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (CID 7911466) is (4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for (4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for (4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is CCn1c(-c2cccs2)nn(C[NH+](C)Cc2ccc(C(F)(F)F)cc2)c1=S.
What is the InChIKey of (4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is LQHGESYZITUHTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19F3N4S2/c1-3-24-16(15-5-4-10-27-15)22-25(17(24)26)12-23(2)11-13-6-8-14(9-7-13)18(19,20)21/h4-10H,3,11-12H2,1-2H3/p+1.
What are the key properties of (4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 413.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 7911466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).