[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium

C18H20FN4S2+ — CID 9319055

IUPAC[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium
SMILESC=CCn1c(-c2ccc(F)cc2)nn(C[NH+](C)Cc2ccsc2)c1=S
InChIInChI=1S/C18H19FN4S2/c1-3-9-22-17(15-4-6-16(19)7-5-15)20-23(18(22)24)13-21(2)11-14-8-10-25-12-14/h3-8,10,12H,1,9,11,13H2,2H3/p+1
InChIKeyLDNYFIKPYQCVER-UHFFFAOYSA-O
MW375.52 g/mol
LogP3.14
Rot. Bonds7

About [3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium

[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 9319055) has the molecular formula C18H20FN4S2+ and a molecular weight of 375.52 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID9319055
Molecular FormulaC18H20FN4S2+
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Name[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium
SMILESC=CCn1c(-c2ccc(F)cc2)nn(C[NH+](C)Cc2ccsc2)c1=S
InChIInChI=1S/C18H19FN4S2/c1-3-9-22-17(15-4-6-16(19)7-5-15)20-23(18(22)24)13-21(2)11-14-8-10-25-12-14/h3-8,10,12H,1,9,11,13H2,2H3/p+1
InChIKeyLDNYFIKPYQCVER-UHFFFAOYSA-O
XLogP3.14
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium
CID 9242979
[3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9318355
methyl (2R)-4-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233591
2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
CID 9317827
N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281152
2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78849101
[4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium
CID 9318717
(5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 9171957
(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium
CID 9319072
5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9318923
5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 55859937
5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 9319092

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of [3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium (CID 9319055) is [3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for [3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for [3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium is C=CCn1c(-c2ccc(F)cc2)nn(C[NH+](C)Cc2ccsc2)c1=S.
What is the InChIKey of [3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is LDNYFIKPYQCVER-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19FN4S2/c1-3-9-22-17(15-4-6-16(19)7-5-15)20-23(18(22)24)13-21(2)11-14-8-10-25-12-14/h3-8,10,12H,1,9,11,13H2,2H3/p+1.
What are the key properties of [3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium?
[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 375.52 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 9319055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).