5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one

C8H5F3N4OS2 — CID 118190648

IUPAC5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one
SMILESO=c1[nH]c(=S)cnn1Cc1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H5F3N4OS2/c9-8(10,11)6-12-1-4(18-6)3-15-7(16)14-5(17)2-13-15/h1-2H,3H2,(H,14,16,17)
InChIKeyAFHROJHNCXRCBS-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.82
Rot. Bonds2

About 5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one

5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one (PubChem CID 118190648) has the molecular formula C8H5F3N4OS2 and a molecular weight of 294.28 g/mol. Its IUPAC name is 5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one
PubChem CID118190648
Molecular FormulaC8H5F3N4OS2
Molecular Weight294.28 g/mol
Exact Mass293.99
IUPAC Name5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one
SMILESO=c1[nH]c(=S)cnn1Cc1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H5F3N4OS2/c9-8(10,11)6-12-1-4(18-6)3-15-7(16)14-5(17)2-13-15/h1-2H,3H2,(H,14,16,17)
InChIKeyAFHROJHNCXRCBS-UHFFFAOYSA-N
XLogP1.82
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Carbamothioyl-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea
CID 117839361
2-[[2-(Trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazine-3,5-dione
CID 118190640
1-(Aminomethylidene)-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea
CID 174738730
1-[(2-Methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 86842176
1-[(2-Methyl-1,3-thiazol-5-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 115591288
1-Methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 138041328
N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate
CID 162542761

Frequently Asked Questions

What is the IUPAC name of 5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one?
The IUPAC name of 5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one (CID 118190648) is 5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one.
What is the SMILES notation for 5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one?
The canonical SMILES for 5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one is O=c1[nH]c(=S)cnn1Cc1cnc(C(F)(F)F)s1.
What is the InChIKey of 5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one?
The InChIKey is AFHROJHNCXRCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4OS2/c9-8(10,11)6-12-1-4(18-6)3-15-7(16)14-5(17)2-13-15/h1-2H,3H2,(H,14,16,17).
What are the key properties of 5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one?
5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one has a molecular weight of 294.28 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one is sourced from PubChem (CID 118190648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).