1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione

C12H8N4O3S — CID 175238932

IUPAC1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione
SMILESO=C(Cc1cc(-c2cccs2)co1)C(=O)c1nn[nH]n1
InChIInChI=1S/C12H8N4O3S/c17-9(11(18)12-13-15-16-14-12)5-8-4-7(6-19-8)10-2-1-3-20-10/h1-4,6H,5H2,(H,13,14,15,16)
InChIKeyNMRYRPOVDKLDBF-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.52
Rot. Bonds5

About 1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione

1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione (PubChem CID 175238932) has the molecular formula C12H8N4O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione.

Molecular Properties

Compound Name1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione
PubChem CID175238932
Molecular FormulaC12H8N4O3S
Molecular Weight288.29 g/mol
Exact Mass288.03
IUPAC Name1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione
SMILESO=C(Cc1cc(-c2cccs2)co1)C(=O)c1nn[nH]n1
InChIInChI=1S/C12H8N4O3S/c17-9(11(18)12-13-15-16-14-12)5-8-4-7(6-19-8)10-2-1-3-20-10/h1-4,6H,5H2,(H,13,14,15,16)
InChIKeyNMRYRPOVDKLDBF-UHFFFAOYSA-N
XLogP1.52
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2H-tetrazol-5-yl)-3-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione
CID 174449223
3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141108
3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141836
3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138802
3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140745
3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one
CID 174435453
3-[5-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140086
3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140129
3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141043
3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 70027109
3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138095
1-(2H-tetrazol-5-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 24804752

Frequently Asked Questions

What is the IUPAC name of 1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione?
The IUPAC name of 1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione (CID 175238932) is 1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione.
What is the SMILES notation for 1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione?
The canonical SMILES for 1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione is O=C(Cc1cc(-c2cccs2)co1)C(=O)c1nn[nH]n1.
What is the InChIKey of 1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione?
The InChIKey is NMRYRPOVDKLDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3S/c17-9(11(18)12-13-15-16-14-12)5-8-4-7(6-19-8)10-2-1-3-20-10/h1-4,6H,5H2,(H,13,14,15,16).
What are the key properties of 1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione?
1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione has a molecular weight of 288.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione is sourced from PubChem (CID 175238932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).