3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C13H9N3O3S — CID 174449645

IUPAC3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1occc1-c1cccs1
InChIInChI=1S/C13H9N3O3S/c17-9(6-10(18)13-14-7-15-16-13)12-8(3-4-19-12)11-2-1-5-20-11/h1-7,18H,(H,14,15,16)
InChIKeyQYOJWELUTVOIHC-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.91
Rot. Bonds4

About 3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 174449645) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID174449645
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC Name3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ncn[nH]1)c1occc1-c1cccs1
InChIInChI=1S/C13H9N3O3S/c17-9(6-10(18)13-14-7-15-16-13)12-8(3-4-19-12)11-2-1-5-20-11/h1-7,18H,(H,14,15,16)
InChIKeyQYOJWELUTVOIHC-UHFFFAOYSA-N
XLogP2.91
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 174449645) is 3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1ncn[nH]1)c1occc1-c1cccs1.
What is the InChIKey of 3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is QYOJWELUTVOIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c17-9(6-10(18)13-14-7-15-16-13)12-8(3-4-19-12)11-2-1-5-20-11/h1-7,18H,(H,14,15,16).
What are the key properties of 3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 287.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(3-thiophen-2-ylfuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 174449645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).