4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole

C31H23N3 — CID 59814079

IUPAC4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole
SMILESC(=Cc1ccc(-c2cnn(-c3ccccc3)n2)cc1)c1ccc(C2=Cc3ccccc3C2)cc1
InChIInChI=1S/C31H23N3/c1-2-8-30(9-3-1)34-32-22-31(33-34)26-18-14-24(15-19-26)11-10-23-12-16-25(17-13-23)29-20-27-6-4-5-7-28(27)21-29/h1-20,22H,21H2
InChIKeyBTWAGPOSJFEVPZ-UHFFFAOYSA-N
MW437.55 g/mol
LogP7.20
Rot. Bonds5

About 4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole

4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole (PubChem CID 59814079) has the molecular formula C31H23N3 and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole.

Molecular Properties

Compound Name4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole
PubChem CID59814079
Molecular FormulaC31H23N3
Molecular Weight437.55 g/mol
Exact Mass437.19
IUPAC Name4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole
SMILESC(=Cc1ccc(-c2cnn(-c3ccccc3)n2)cc1)c1ccc(C2=Cc3ccccc3C2)cc1
InChIInChI=1S/C31H23N3/c1-2-8-30(9-3-1)34-32-22-31(33-34)26-18-14-24(15-19-26)11-10-23-12-16-25(17-13-23)29-20-27-6-4-5-7-28(27)21-29/h1-20,22H,21H2
InChIKeyBTWAGPOSJFEVPZ-UHFFFAOYSA-N
XLogP7.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 57.20
H-Bond Donors ≤ 50
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 4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole?
The IUPAC name of 4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole (CID 59814079) is 4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole.
What is the SMILES notation for 4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole?
The canonical SMILES for 4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole is C(=Cc1ccc(-c2cnn(-c3ccccc3)n2)cc1)c1ccc(C2=Cc3ccccc3C2)cc1.
What is the InChIKey of 4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole?
The InChIKey is BTWAGPOSJFEVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3/c1-2-8-30(9-3-1)34-32-22-31(33-34)26-18-14-24(15-19-26)11-10-23-12-16-25(17-13-23)29-20-27-6-4-5-7-28(27)21-29/h1-20,22H,21H2.
What are the key properties of 4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole?
4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole has a molecular weight of 437.55 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(1H-inden-2-yl)phenyl]ethenyl]phenyl]-2-phenyltriazole is sourced from PubChem (CID 59814079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).