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

C21H15FN6 — CID 57400853

IUPACN-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
SMILESCc1ccc(F)cc1Nc1nc2c(-c3ncn[nH]3)cccc2c2cnccc12
InChIInChI=1S/C21H15FN6/c1-12-5-6-13(22)9-18(12)26-21-15-7-8-23-10-17(15)14-3-2-4-16(19(14)27-21)20-24-11-25-28-20/h2-11H,1H3,(H,26,27)(H,24,25,28)
InChIKeyMSUFNCHTJLZAPS-UHFFFAOYSA-N
MW370.39 g/mol
LogP4.76
Rot. Bonds3

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

N-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (PubChem CID 57400853) has the molecular formula C21H15FN6 and a molecular weight of 370.39 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
PubChem CID57400853
Molecular FormulaC21H15FN6
Molecular Weight370.39 g/mol
Exact Mass370.13
IUPAC NameN-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
SMILESCc1ccc(F)cc1Nc1nc2c(-c3ncn[nH]3)cccc2c2cnccc12
InChIInChI=1S/C21H15FN6/c1-12-5-6-13(22)9-18(12)26-21-15-7-8-23-10-17(15)14-3-2-4-16(19(14)27-21)20-24-11-25-28-20/h2-11H,1H3,(H,26,27)(H,24,25,28)
InChIKeyMSUFNCHTJLZAPS-UHFFFAOYSA-N
XLogP4.76
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 54.76
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-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (CID 57400853) is N-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is Cc1ccc(F)cc1Nc1nc2c(-c3ncn[nH]3)cccc2c2cnccc12.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The InChIKey is MSUFNCHTJLZAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6/c1-12-5-6-13(22)9-18(12)26-21-15-7-8-23-10-17(15)14-3-2-4-16(19(14)27-21)20-24-11-25-28-20/h2-11H,1H3,(H,26,27)(H,24,25,28).
What are the key properties of N-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
N-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine has a molecular weight of 370.39 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is sourced from PubChem (CID 57400853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).