(E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one

C14H10N4OS — CID 8813955

IUPAC(E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C14H10N4OS/c19-14(7-6-13-5-2-8-20-13)11-3-1-4-12(9-11)18-10-15-16-17-18/h1-10H/b7-6+
InChIKeyRZGDBAGPRVPNMA-VOTSOKGWSA-N
MW282.33 g/mol
LogP2.62
Rot. Bonds4

About (E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 8813955) has the molecular formula C14H10N4OS and a molecular weight of 282.33 g/mol. Its IUPAC name is (E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID8813955
Molecular FormulaC14H10N4OS
Molecular Weight282.33 g/mol
Exact Mass282.06
IUPAC Name(E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C14H10N4OS/c19-14(7-6-13-5-2-8-20-13)11-3-1-4-12(9-11)18-10-15-16-17-18/h1-10H/b7-6+
InChIKeyRZGDBAGPRVPNMA-VOTSOKGWSA-N
XLogP2.62
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one (CID 8813955) is (E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)c1cccc(-n2cnnn2)c1.
What is the InChIKey of (E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is RZGDBAGPRVPNMA-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H10N4OS/c19-14(7-6-13-5-2-8-20-13)11-3-1-4-12(9-11)18-10-15-16-17-18/h1-10H/b7-6+.
What are the key properties of (E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 282.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 8813955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).