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

C11H13N3OS2 — CID 104599487

IUPAC1-(2,5-dimethylthiophen-3-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2ncnn2C)c(C)s1
InChIInChI=1S/C11H13N3OS2/c1-7-4-9(8(2)17-7)10(15)5-16-11-12-6-13-14(11)3/h4,6H,5H2,1-3H3
InChIKeyXOHWUYSXKZMQIS-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.47
Rot. Bonds4

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

1-(2,5-dimethylthiophen-3-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 104599487) has the molecular formula C11H13N3OS2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID104599487
Molecular FormulaC11H13N3OS2
Molecular Weight267.38 g/mol
Exact Mass267.05
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2ncnn2C)c(C)s1
InChIInChI=1S/C11H13N3OS2/c1-7-4-9(8(2)17-7)10(15)5-16-11-12-6-13-14(11)3/h4,6H,5H2,1-3H3
InChIKeyXOHWUYSXKZMQIS-UHFFFAOYSA-N
XLogP2.47
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanylethanone
CID 15351461
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 55021453
1-(2,5-dimethylthiophen-3-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 8952075
1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62253798
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 104604202
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CID 42115468
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CID 43222252
N-[4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 8954149
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CID 17412207
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 18196963
2-[[5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 9376577
1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 104599487) is 1-(2,5-dimethylthiophen-3-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2ncnn2C)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is XOHWUYSXKZMQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS2/c1-7-4-9(8(2)17-7)10(15)5-16-11-12-6-13-14(11)3/h4,6H,5H2,1-3H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,5-dimethylthiophen-3-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 267.38 g/mol, XLogP of 2.47, 4 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-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 104599487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).