1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H17N3O2S2 — CID 17457666

IUPAC1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCc1ccc(C(=O)CSc2nncn2-c2ccccc2OC)s1
InChIInChI=1S/C17H17N3O2S2/c1-3-12-8-9-16(24-12)14(21)10-23-17-19-18-11-20(17)13-6-4-5-7-15(13)22-2/h4-9,11H,3,10H2,1-2H3
InChIKeyCPJCTQOUTXBRGA-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.87
Rot. Bonds7

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

1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 17457666) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID17457666
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCc1ccc(C(=O)CSc2nncn2-c2ccccc2OC)s1
InChIInChI=1S/C17H17N3O2S2/c1-3-12-8-9-16(24-12)14(21)10-23-17-19-18-11-20(17)13-6-4-5-7-15(13)22-2/h4-9,11H,3,10H2,1-2H3
InChIKeyCPJCTQOUTXBRGA-UHFFFAOYSA-N
XLogP3.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4815504
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2089976
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7871672
3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51223192
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30476635
2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065222
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16543790
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2089361
N-benzyl-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42303137
methyl 4-[3-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4815483
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2570953
(2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 25352034

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 17457666) is 1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCc1ccc(C(=O)CSc2nncn2-c2ccccc2OC)s1.
What is the InChIKey of 1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is CPJCTQOUTXBRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-3-12-8-9-16(24-12)14(21)10-23-17-19-18-11-20(17)13-6-4-5-7-15(13)22-2/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 359.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 17457666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).