1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C11H10FN3O2S — CID 7542788

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2ncn[nH]2)cc1F
InChIInChI=1S/C11H10FN3O2S/c1-17-10-3-2-7(4-8(10)12)9(16)5-18-11-13-6-14-15-11/h2-4,6H,5H2,1H3,(H,13,14,15)
InChIKeyXYETYFXXNUDOQB-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.93
Rot. Bonds5

About 1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 7542788) has the molecular formula C11H10FN3O2S and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID7542788
Molecular FormulaC11H10FN3O2S
Molecular Weight267.28 g/mol
Exact Mass267.05
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2ncn[nH]2)cc1F
InChIInChI=1S/C11H10FN3O2S/c1-17-10-3-2-7(4-8(10)12)9(16)5-18-11-13-6-14-15-11/h2-4,6H,5H2,1H3,(H,13,14,15)
InChIKeyXYETYFXXNUDOQB-UHFFFAOYSA-N
XLogP1.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(4-Methoxyphenyl)methyl]thio]-1H-1,2,4-triazole
CID 720484
1-(4-Methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 585545
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 973198
2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]-1-(4-methoxyphenyl)ethanone
CID 732064
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 2339907
1-[4-(Difluoromethoxy)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2343341
1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2387951
1-(3,4-dimethoxyphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 712829
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 715320
1-(4-methoxy-3-methylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 735700
1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 973141
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(4-phenoxyphenyl)ethanone
CID 2241597

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 7542788) is 1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is COc1ccc(C(=O)CSc2ncn[nH]2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is XYETYFXXNUDOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c1-17-10-3-2-7(4-8(10)12)9(16)5-18-11-13-6-14-15-11/h2-4,6H,5H2,1H3,(H,13,14,15).
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 267.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 7542788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).