6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine

C28H28N6 — CID 72724992

IUPAC6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine
SMILESCCc1ccc(-n2cc(CN3CCN(c4nc5ccccc5c5ccccc45)CC3)nn2)cc1
InChIInChI=1S/C28H28N6/c1-2-21-11-13-23(14-12-21)34-20-22(30-31-34)19-32-15-17-33(18-16-32)28-26-9-4-3-7-24(26)25-8-5-6-10-27(25)29-28/h3-14,20H,2,15-19H2,1H3
InChIKeySLINCCIYUSKZBN-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.85
Rot. Bonds5

About 6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine

6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine (PubChem CID 72724992) has the molecular formula C28H28N6 and a molecular weight of 448.57 g/mol. Its IUPAC name is 6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine.

Molecular Properties

Compound Name6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine
PubChem CID72724992
Molecular FormulaC28H28N6
Molecular Weight448.57 g/mol
Exact Mass448.24
IUPAC Name6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine
SMILESCCc1ccc(-n2cc(CN3CCN(c4nc5ccccc5c5ccccc45)CC3)nn2)cc1
InChIInChI=1S/C28H28N6/c1-2-21-11-13-23(14-12-21)34-20-22(30-31-34)19-32-15-17-33(18-16-32)28-26-9-4-3-7-24(26)25-8-5-6-10-27(25)29-28/h3-14,20H,2,15-19H2,1H3
InChIKeySLINCCIYUSKZBN-UHFFFAOYSA-N
XLogP4.85
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine?
The IUPAC name of 6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine (CID 72724992) is 6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine.
What is the SMILES notation for 6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine?
The canonical SMILES for 6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine is CCc1ccc(-n2cc(CN3CCN(c4nc5ccccc5c5ccccc45)CC3)nn2)cc1.
What is the InChIKey of 6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine?
The InChIKey is SLINCCIYUSKZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6/c1-2-21-11-13-23(14-12-21)34-20-22(30-31-34)19-32-15-17-33(18-16-32)28-26-9-4-3-7-24(26)25-8-5-6-10-27(25)29-28/h3-14,20H,2,15-19H2,1H3.
What are the key properties of 6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine?
6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine has a molecular weight of 448.57 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[1-(4-ethylphenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine is sourced from PubChem (CID 72724992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).