1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

C16H10FN3OS2 — CID 704876

IUPAC1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2sc3ccccc3n12)c1ccc(F)cc1
InChIInChI=1S/C16H10FN3OS2/c17-11-7-5-10(6-8-11)13(21)9-22-15-18-19-16-20(15)12-3-1-2-4-14(12)23-16/h1-8H,9H2
InChIKeySYDXXKGZMNUACT-UHFFFAOYSA-N
MW343.41 g/mol
LogP4.06
Rot. Bonds4

About 1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (PubChem CID 704876) has the molecular formula C16H10FN3OS2 and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
PubChem CID704876
Molecular FormulaC16H10FN3OS2
Molecular Weight343.41 g/mol
Exact Mass343.02
IUPAC Name1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2sc3ccccc3n12)c1ccc(F)cc1
InChIInChI=1S/C16H10FN3OS2/c17-11-7-5-10(6-8-11)13(21)9-22-15-18-19-16-20(15)12-3-1-2-4-14(12)23-16/h1-8H,9H2
InChIKeySYDXXKGZMNUACT-UHFFFAOYSA-N
XLogP4.06
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone with MolForge

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Related Compounds

N-{4-[2-(5-Phenyl-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 647741
1-(4-Fluorobenzoyl)-3-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}azepan-2-one
CID 3545467
3-(Benzylsulfanyl)[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 705423
3-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CID 2128690
2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1051206
1-(1-(2,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)ethanone
CID 1281726
1-(4-fluorophenyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 1364312
N-(1,3-benzothiazol-2-yl)-2-(2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-1,3-thiazol-4-yl)acetamide
CID 25284487
(E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-fluorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 71570222
1-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetone
CID 704049
3-[(2-Methylbenzyl)sulfanyl][1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 897671
1-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)ethanone
CID 982462

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (CID 704876) is 1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is O=C(CSc1nnc2sc3ccccc3n12)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The InChIKey is SYDXXKGZMNUACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3OS2/c17-11-7-5-10(6-8-11)13(21)9-22-15-18-19-16-20(15)12-3-1-2-4-14(12)23-16/h1-8H,9H2.
What are the key properties of 1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone has a molecular weight of 343.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is sourced from PubChem (CID 704876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).