3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine

C27H27N7 — CID 68974386

IUPAC3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine
SMILESCN1CCC(c2ccc(Nc3nc(N)n(-c4nc5ccccc5c5ccccc45)n3)cc2)CC1
InChIInChI=1S/C27H27N7/c1-33-16-14-19(15-17-33)18-10-12-20(13-11-18)29-27-31-26(28)34(32-27)25-23-8-3-2-6-21(23)22-7-4-5-9-24(22)30-25/h2-13,19H,14-17H2,1H3,(H3,28,29,31,32)
InChIKeyZZFDFYOEPWIVSX-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.10
Rot. Bonds4

About 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine

3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine (PubChem CID 68974386) has the molecular formula C27H27N7 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine
PubChem CID68974386
Molecular FormulaC27H27N7
Molecular Weight449.56 g/mol
Exact Mass449.23
IUPAC Name3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine
SMILESCN1CCC(c2ccc(Nc3nc(N)n(-c4nc5ccccc5c5ccccc45)n3)cc2)CC1
InChIInChI=1S/C27H27N7/c1-33-16-14-19(15-17-33)18-10-12-20(13-11-18)29-27-31-26(28)34(32-27)25-23-8-3-2-6-21(23)22-7-4-5-9-24(22)30-25/h2-13,19H,14-17H2,1H3,(H3,28,29,31,32)
InChIKeyZZFDFYOEPWIVSX-UHFFFAOYSA-N
XLogP5.10
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine (CID 68974386) is 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine is CN1CCC(c2ccc(Nc3nc(N)n(-c4nc5ccccc5c5ccccc45)n3)cc2)CC1.
What is the InChIKey of 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is ZZFDFYOEPWIVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7/c1-33-16-14-19(15-17-33)18-10-12-20(13-11-18)29-27-31-26(28)34(32-27)25-23-8-3-2-6-21(23)22-7-4-5-9-24(22)30-25/h2-13,19H,14-17H2,1H3,(H3,28,29,31,32).
What are the key properties of 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine?
3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 449.56 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 68974386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).