2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone

C12H12FN3O2S — CID 60779168

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone
SMILESCc1nnc(SCC(=O)c2cc(F)ccc2O)n1C
InChIInChI=1S/C12H12FN3O2S/c1-7-14-15-12(16(7)2)19-6-11(18)9-5-8(13)3-4-10(9)17/h3-5,17H,6H2,1-2H3
InChIKeyHBWWCEIYYAXDHD-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.94
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone (PubChem CID 60779168) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone
PubChem CID60779168
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone
SMILESCc1nnc(SCC(=O)c2cc(F)ccc2O)n1C
InChIInChI=1S/C12H12FN3O2S/c1-7-14-15-12(16(7)2)19-6-11(18)9-5-8(13)3-4-10(9)17/h3-5,17H,6H2,1-2H3
InChIKeyHBWWCEIYYAXDHD-UHFFFAOYSA-N
XLogP1.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60626123
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one
CID 63407454
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 63539433
1-(2,5-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7816351
1-(5-fluoro-2-hydroxyphenyl)-2-(2-methylfuran-3-yl)sulfanylethanone
CID 114000859
3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62884653
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7545952
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 17393627
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 60626152
4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile
CID 63172354
1-(5-fluoro-2-hydroxyphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 5177303

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone (CID 60779168) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone is Cc1nnc(SCC(=O)c2cc(F)ccc2O)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone?
The InChIKey is HBWWCEIYYAXDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-7-14-15-12(16(7)2)19-6-11(18)9-5-8(13)3-4-10(9)17/h3-5,17H,6H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone has a molecular weight of 281.31 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone is sourced from PubChem (CID 60779168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).