N-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

C20H12ClFN6 — CID 57400791

IUPACN-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
SMILESFc1ccc(Nc2nc3c(-c4ncn[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIInChI=1S/C20H12ClFN6/c21-16-8-11(22)4-5-17(16)26-20-13-6-7-23-9-15(13)12-2-1-3-14(18(12)27-20)19-24-10-25-28-19/h1-10H,(H,26,27)(H,24,25,28)
InChIKeyKJZOQUBRACKVFA-UHFFFAOYSA-N
MW390.81 g/mol
LogP5.10
Rot. Bonds3

About N-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

N-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (PubChem CID 57400791) has the molecular formula C20H12ClFN6 and a molecular weight of 390.81 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
PubChem CID57400791
Molecular FormulaC20H12ClFN6
Molecular Weight390.81 g/mol
Exact Mass390.08
IUPAC NameN-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
SMILESFc1ccc(Nc2nc3c(-c4ncn[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIInChI=1S/C20H12ClFN6/c21-16-8-11(22)4-5-17(16)26-20-13-6-7-23-9-15(13)12-2-1-3-14(18(12)27-20)19-24-10-25-28-19/h1-10H,(H,26,27)(H,24,25,28)
InChIKeyKJZOQUBRACKVFA-UHFFFAOYSA-N
XLogP5.10
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.81
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (CID 57400791) is N-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is Fc1ccc(Nc2nc3c(-c4ncn[nH]4)cccc3c3cnccc23)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The InChIKey is KJZOQUBRACKVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN6/c21-16-8-11(22)4-5-17(16)26-20-13-6-7-23-9-15(13)12-2-1-3-14(18(12)27-20)19-24-10-25-28-19/h1-10H,(H,26,27)(H,24,25,28).
What are the key properties of N-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
N-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine has a molecular weight of 390.81 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is sourced from PubChem (CID 57400791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).