3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one

C13H9N3O3S — CID 9457523

IUPAC3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one
SMILESO=C(CSc1ncn[nH]1)c1cc2ccccc2oc1=O
InChIInChI=1S/C13H9N3O3S/c17-10(6-20-13-14-7-15-16-13)9-5-8-3-1-2-4-11(8)19-12(9)18/h1-5,7H,6H2,(H,14,15,16)
InChIKeyQACQGECPBXWMFX-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.89
Rot. Bonds4

About 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one

3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one (PubChem CID 9457523) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one
PubChem CID9457523
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC Name3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one
SMILESO=C(CSc1ncn[nH]1)c1cc2ccccc2oc1=O
InChIInChI=1S/C13H9N3O3S/c17-10(6-20-13-14-7-15-16-13)9-5-8-3-1-2-4-11(8)19-12(9)18/h1-5,7H,6H2,(H,14,15,16)
InChIKeyQACQGECPBXWMFX-UHFFFAOYSA-N
XLogP1.89
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one
CID 8553851
3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
CID 3929242
3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one
CID 9422192
3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
CID 4668510
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
CID 2084314
2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylacetamide
CID 3560152
2-oxochromene-3-carboxylic acid
CID 161011590
3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one
CID 9457495
3-[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]chromen-2-one
CID 9422205
ethane;hexane;propane;3-propanoylchromen-2-one
CID 142053416
3-(3-piperidin-1-ylpropanoyl)chromen-2-one
CID 25156895
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
CID 146025327

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one?
The IUPAC name of 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one (CID 9457523) is 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one.
What is the SMILES notation for 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one?
The canonical SMILES for 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one is O=C(CSc1ncn[nH]1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one?
The InChIKey is QACQGECPBXWMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c17-10(6-20-13-14-7-15-16-13)9-5-8-3-1-2-4-11(8)19-12(9)18/h1-5,7H,6H2,(H,14,15,16).
What are the key properties of 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one?
3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one has a molecular weight of 287.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one is sourced from PubChem (CID 9457523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).