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

C12H10N4OS2 — CID 9361289

IUPAC1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)c1ccc[nH]1
InChIInChI=1S/C12H10N4OS2/c17-9(8-3-1-5-13-8)7-19-12-14-11(15-16-12)10-4-2-6-18-10/h1-6,13H,7H2,(H,14,15,16)
InChIKeyHCDVPIYOZFJVST-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.84
Rot. Bonds5

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

1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 9361289) has the molecular formula C12H10N4OS2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID9361289
Molecular FormulaC12H10N4OS2
Molecular Weight290.37 g/mol
Exact Mass290.03
IUPAC Name1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)c1ccc[nH]1
InChIInChI=1S/C12H10N4OS2/c17-9(8-3-1-5-13-8)7-19-12-14-11(15-16-12)10-4-2-6-18-10/h1-6,13H,7H2,(H,14,15,16)
InChIKeyHCDVPIYOZFJVST-UHFFFAOYSA-N
XLogP2.84
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 9361289) is 1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2cccs2)n1)c1ccc[nH]1.
What is the InChIKey of 1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is HCDVPIYOZFJVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS2/c17-9(8-3-1-5-13-8)7-19-12-14-11(15-16-12)10-4-2-6-18-10/h1-6,13H,7H2,(H,14,15,16).
What are the key properties of 1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 290.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 9361289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).