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

C16H14FN3OS2 — CID 17412207

IUPAC1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nncn2-c2ccccc2F)c(C)s1
InChIInChI=1S/C16H14FN3OS2/c1-10-7-12(11(2)23-10)15(21)8-22-16-19-18-9-20(16)14-6-4-3-5-13(14)17/h3-7,9H,8H2,1-2H3
InChIKeyJQRNUXHRXDLJBE-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.06
Rot. Bonds5

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

1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 17412207) has the molecular formula C16H14FN3OS2 and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID17412207
Molecular FormulaC16H14FN3OS2
Molecular Weight347.44 g/mol
Exact Mass347.06
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nncn2-c2ccccc2F)c(C)s1
InChIInChI=1S/C16H14FN3OS2/c1-10-7-12(11(2)23-10)15(21)8-22-16-19-18-9-20(16)14-6-4-3-5-13(14)17/h3-7,9H,8H2,1-2H3
InChIKeyJQRNUXHRXDLJBE-UHFFFAOYSA-N
XLogP4.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 8949854
N-[(1R)-1-cyclopropylethyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40670121
2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 7257659
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40586087
1-(3,4-dimethylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 27270285
(2S)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40791305
1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7262982
1-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4815504
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 39860954
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40586121
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 40670109
1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257630

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 17412207) is 1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2nncn2-c2ccccc2F)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JQRNUXHRXDLJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS2/c1-10-7-12(11(2)23-10)15(21)8-22-16-19-18-9-20(16)14-6-4-3-5-13(14)17/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 347.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 17412207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).