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

C12H8N4O2S2 — CID 174449223

IUPAC1-(2H-tetrazol-5-yl)-3-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione
SMILESO=C(Cc1sccc1-c1cccs1)C(=O)c1nn[nH]n1
InChIInChI=1S/C12H8N4O2S2/c17-8(11(18)12-13-15-16-14-12)6-10-7(3-5-20-10)9-2-1-4-19-9/h1-5H,6H2,(H,13,14,15,16)
InChIKeyJPXJQMBQIYRSLD-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.98
Rot. Bonds5

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

1-(2H-tetrazol-5-yl)-3-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione (PubChem CID 174449223) has the molecular formula C12H8N4O2S2 and a molecular weight of 304.36 g/mol. Its IUPAC name is 1-(2H-tetrazol-5-yl)-3-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione.

Molecular Properties

Compound Name1-(2H-tetrazol-5-yl)-3-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione
PubChem CID174449223
Molecular FormulaC12H8N4O2S2
Molecular Weight304.36 g/mol
Exact Mass304.01
IUPAC Name1-(2H-tetrazol-5-yl)-3-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione
SMILESO=C(Cc1sccc1-c1cccs1)C(=O)c1nn[nH]n1
InChIInChI=1S/C12H8N4O2S2/c17-8(11(18)12-13-15-16-14-12)6-10-7(3-5-20-10)9-2-1-4-19-9/h1-5H,6H2,(H,13,14,15,16)
InChIKeyJPXJQMBQIYRSLD-UHFFFAOYSA-N
XLogP1.98
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of 1-(2H-tetrazol-5-yl)-3-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione?
The IUPAC name of 1-(2H-tetrazol-5-yl)-3-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione (CID 174449223) is 1-(2H-tetrazol-5-yl)-3-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione.
What is the SMILES notation for 1-(2H-tetrazol-5-yl)-3-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione?
The canonical SMILES for 1-(2H-tetrazol-5-yl)-3-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione is O=C(Cc1sccc1-c1cccs1)C(=O)c1nn[nH]n1.
What is the InChIKey of 1-(2H-tetrazol-5-yl)-3-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione?
The InChIKey is JPXJQMBQIYRSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S2/c17-8(11(18)12-13-15-16-14-12)6-10-7(3-5-20-10)9-2-1-4-19-9/h1-5H,6H2,(H,13,14,15,16).
What are the key properties of 1-(2H-tetrazol-5-yl)-3-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione?
1-(2H-tetrazol-5-yl)-3-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione has a molecular weight of 304.36 g/mol, XLogP of 1.98, 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-(3-thiophen-2-ylthiophen-2-yl)propane-1,2-dione is sourced from PubChem (CID 174449223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).