1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C11H10FN3OS — CID 42092034

IUPAC1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2ccccc2F)n[nH]1
InChIInChI=1S/C11H10FN3OS/c1-7-13-11(15-14-7)17-6-10(16)8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyWYQQZOHWLZIKEY-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.23
Rot. Bonds4

About 1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 42092034) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID42092034
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2ccccc2F)n[nH]1
InChIInChI=1S/C11H10FN3OS/c1-7-13-11(15-14-7)17-6-10(16)8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyWYQQZOHWLZIKEY-UHFFFAOYSA-N
XLogP2.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 735666
1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42115468
1-(2-methoxy-5-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 47088425
1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60709410
N-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 967637
1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 47046551
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39606527
3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883438
1-(9H-fluoren-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17449969
N-[2-methylsulfanyl-4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 47045910
N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid
CID 163340836
1-(2-fluorophenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43218865

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 42092034) is 1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)c2ccccc2F)n[nH]1.
What is the InChIKey of 1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is WYQQZOHWLZIKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3OS/c1-7-13-11(15-14-7)17-6-10(16)8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,13,14,15).
What are the key properties of 1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 251.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 42092034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).