5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole

C20H20N4O — CID 171782112

IUPAC5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole
SMILESCC(C)(C)n1nnnc1C1O/C(=C\c2ccccc2)c2ccccc21
InChIInChI=1S/C20H20N4O/c1-20(2,3)24-19(21-22-23-24)18-16-12-8-7-11-15(16)17(25-18)13-14-9-5-4-6-10-14/h4-13,18H,1-3H3/b17-13-
InChIKeyPYMSPZMVBYWWAD-LGMDPLHJSA-N
MW332.41 g/mol
LogP4.05
Rot. Bonds2

About 5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole

5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole (PubChem CID 171782112) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole.

Molecular Properties

Compound Name5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole
PubChem CID171782112
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole
SMILESCC(C)(C)n1nnnc1C1O/C(=C\c2ccccc2)c2ccccc21
InChIInChI=1S/C20H20N4O/c1-20(2,3)24-19(21-22-23-24)18-16-12-8-7-11-15(16)17(25-18)13-14-9-5-4-6-10-14/h4-13,18H,1-3H3/b17-13-
InChIKeyPYMSPZMVBYWWAD-LGMDPLHJSA-N
XLogP4.05
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole?
The IUPAC name of 5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole (CID 171782112) is 5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole.
What is the SMILES notation for 5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole?
The canonical SMILES for 5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole is CC(C)(C)n1nnnc1C1O/C(=C\c2ccccc2)c2ccccc21.
What is the InChIKey of 5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole?
The InChIKey is PYMSPZMVBYWWAD-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H20N4O/c1-20(2,3)24-19(21-22-23-24)18-16-12-8-7-11-15(16)17(25-18)13-14-9-5-4-6-10-14/h4-13,18H,1-3H3/b17-13-.
What are the key properties of 5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole?
5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole has a molecular weight of 332.41 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z)-3-benzylidene-1H-2-benzofuran-1-yl]-1-tert-butyltetrazole is sourced from PubChem (CID 171782112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).