6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine

C26H23ClN6 — CID 72725052

IUPAC6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine
SMILESClc1ccccc1-n1cc(CN2CCN(c3nc4ccccc4c4ccccc34)CC2)nn1
InChIInChI=1S/C26H23ClN6/c27-23-10-4-6-12-25(23)33-18-19(29-30-33)17-31-13-15-32(16-14-31)26-22-9-2-1-7-20(22)21-8-3-5-11-24(21)28-26/h1-12,18H,13-17H2
InChIKeyQNOPKRKZIBHRPF-UHFFFAOYSA-N
MW454.97 g/mol
LogP4.94
Rot. Bonds4

About 6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine

6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine (PubChem CID 72725052) has the molecular formula C26H23ClN6 and a molecular weight of 454.97 g/mol. Its IUPAC name is 6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine.

Molecular Properties

Compound Name6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine
PubChem CID72725052
Molecular FormulaC26H23ClN6
Molecular Weight454.97 g/mol
Exact Mass454.17
IUPAC Name6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine
SMILESClc1ccccc1-n1cc(CN2CCN(c3nc4ccccc4c4ccccc34)CC2)nn1
InChIInChI=1S/C26H23ClN6/c27-23-10-4-6-12-25(23)33-18-19(29-30-33)17-31-13-15-32(16-14-31)26-22-9-2-1-7-20(22)21-8-3-5-11-24(21)28-26/h1-12,18H,13-17H2
InChIKeyQNOPKRKZIBHRPF-UHFFFAOYSA-N
XLogP4.94
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 54.94
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-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine?
The IUPAC name of 6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine (CID 72725052) is 6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine.
What is the SMILES notation for 6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine?
The canonical SMILES for 6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine is Clc1ccccc1-n1cc(CN2CCN(c3nc4ccccc4c4ccccc34)CC2)nn1.
What is the InChIKey of 6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine?
The InChIKey is QNOPKRKZIBHRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6/c27-23-10-4-6-12-25(23)33-18-19(29-30-33)17-31-13-15-32(16-14-31)26-22-9-2-1-7-20(22)21-8-3-5-11-24(21)28-26/h1-12,18H,13-17H2.
What are the key properties of 6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine?
6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine has a molecular weight of 454.97 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenanthridine is sourced from PubChem (CID 72725052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).