5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole

C21H20N4 — CID 155512039

IUPAC5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole
SMILESCC(C)c1ccc(/C=C2\C=C(Cc3nn[nH]n3)c3ccccc32)cc1
InChIInChI=1S/C21H20N4/c1-14(2)16-9-7-15(8-10-16)11-17-12-18(13-21-22-24-25-23-21)20-6-4-3-5-19(17)20/h3-12,14H,13H2,1-2H3,(H,22,23,24,25)/b17-11+
InChIKeyPBNYFSUJWHZKGF-GZTJUZNOSA-N
MW328.42 g/mol
LogP4.50
Rot. Bonds4

About 5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole

5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole (PubChem CID 155512039) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole
PubChem CID155512039
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole
SMILESCC(C)c1ccc(/C=C2\C=C(Cc3nn[nH]n3)c3ccccc32)cc1
InChIInChI=1S/C21H20N4/c1-14(2)16-9-7-15(8-10-16)11-17-12-18(13-21-22-24-25-23-21)20-6-4-3-5-19(17)20/h3-12,14H,13H2,1-2H3,(H,22,23,24,25)/b17-11+
InChIKeyPBNYFSUJWHZKGF-GZTJUZNOSA-N
XLogP4.50
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole?
The IUPAC name of 5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole (CID 155512039) is 5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole is CC(C)c1ccc(/C=C2\C=C(Cc3nn[nH]n3)c3ccccc32)cc1.
What is the InChIKey of 5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole?
The InChIKey is PBNYFSUJWHZKGF-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H20N4/c1-14(2)16-9-7-15(8-10-16)11-17-12-18(13-21-22-24-25-23-21)20-6-4-3-5-19(17)20/h3-12,14H,13H2,1-2H3,(H,22,23,24,25)/b17-11+.
What are the key properties of 5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole?
5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole has a molecular weight of 328.42 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3E)-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]methyl]-2H-tetrazole is sourced from PubChem (CID 155512039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).