2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone

C14H11N3OS2 — CID 2573300

IUPAC2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nncn1-c1ccccc1)c1cccs1
InChIInChI=1S/C14H11N3OS2/c18-12(13-7-4-8-19-13)9-20-14-16-15-10-17(14)11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyMWWAGSMIQLIEQQ-UHFFFAOYSA-N
MW301.40 g/mol
LogP3.30
Rot. Bonds5

About 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone

2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 2573300) has the molecular formula C14H11N3OS2 and a molecular weight of 301.40 g/mol. Its IUPAC name is 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
PubChem CID2573300
Molecular FormulaC14H11N3OS2
Molecular Weight301.40 g/mol
Exact Mass301.03
IUPAC Name2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nncn1-c1ccccc1)c1cccs1
InChIInChI=1S/C14H11N3OS2/c18-12(13-7-4-8-19-13)9-20-14-16-15-10-17(14)11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyMWWAGSMIQLIEQQ-UHFFFAOYSA-N
XLogP3.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 8787045
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
2-phenylsulfanyl-1-thiophen-2-ylethanone
CID 11042682
1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2547336
2-[[5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2414449
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 7994479
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 13157327
N-[phenyl(1,3-thiazol-2-yl)methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 56523166
1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047
N-(2,3,4,5,6-pentafluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2358275
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2460336

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (CID 2573300) is 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is O=C(CSc1nncn1-c1ccccc1)c1cccs1.
What is the InChIKey of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is MWWAGSMIQLIEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS2/c18-12(13-7-4-8-19-13)9-20-14-16-15-10-17(14)11-5-2-1-3-6-11/h1-8,10H,9H2.
What are the key properties of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 301.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 2573300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).