8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one

C17H13FN4OS2 — CID 22580249

IUPAC8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one
SMILESCn1c(SCc2cc(=O)c3cccc(F)c3[nH]2)nnc1-c1cccs1
InChIInChI=1S/C17H13FN4OS2/c1-22-16(14-6-3-7-24-14)20-21-17(22)25-9-10-8-13(23)11-4-2-5-12(18)15(11)19-10/h2-8H,9H2,1H3,(H,19,23)
InChIKeyLLYUDHILYZDXHE-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.82
Rot. Bonds4

About 8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one

8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one (PubChem CID 22580249) has the molecular formula C17H13FN4OS2 and a molecular weight of 372.45 g/mol. Its IUPAC name is 8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one
PubChem CID22580249
Molecular FormulaC17H13FN4OS2
Molecular Weight372.45 g/mol
Exact Mass372.05
IUPAC Name8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one
SMILESCn1c(SCc2cc(=O)c3cccc(F)c3[nH]2)nnc1-c1cccs1
InChIInChI=1S/C17H13FN4OS2/c1-22-16(14-6-3-7-24-14)20-21-17(22)25-9-10-8-13(23)11-4-2-5-12(18)15(11)19-10/h2-8H,9H2,1H3,(H,19,23)
InChIKeyLLYUDHILYZDXHE-UHFFFAOYSA-N
XLogP3.82
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 662645
2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one
CID 22580184
4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525
1-(3,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17454504
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one
CID 22580244
8-chloro-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355804
3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 679994
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24622992
8-chloro-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355806
3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 10067157
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725630
1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51280542

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one?
The IUPAC name of 8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one (CID 22580249) is 8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one?
The canonical SMILES for 8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one is Cn1c(SCc2cc(=O)c3cccc(F)c3[nH]2)nnc1-c1cccs1.
What is the InChIKey of 8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one?
The InChIKey is LLYUDHILYZDXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4OS2/c1-22-16(14-6-3-7-24-14)20-21-17(22)25-9-10-8-13(23)11-4-2-5-12(18)15(11)19-10/h2-8H,9H2,1H3,(H,19,23).
What are the key properties of 8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one?
8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one has a molecular weight of 372.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one is sourced from PubChem (CID 22580249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).