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

C21H16N6 — CID 57397372

IUPACN-(2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
SMILESCc1ccccc1Nc1nc2c(-c3ncn[nH]3)cccc2c2cnccc12
InChIInChI=1S/C21H16N6/c1-13-5-2-3-8-18(13)25-21-15-9-10-22-11-17(15)14-6-4-7-16(19(14)26-21)20-23-12-24-27-20/h2-12H,1H3,(H,25,26)(H,23,24,27)
InChIKeyYZAAXAWPNUWNKE-UHFFFAOYSA-N
MW352.40 g/mol
LogP4.62
Rot. Bonds3

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

N-(2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (PubChem CID 57397372) has the molecular formula C21H16N6 and a molecular weight of 352.40 g/mol. Its IUPAC name is N-(2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
PubChem CID57397372
Molecular FormulaC21H16N6
Molecular Weight352.40 g/mol
Exact Mass352.14
IUPAC NameN-(2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
SMILESCc1ccccc1Nc1nc2c(-c3ncn[nH]3)cccc2c2cnccc12
InChIInChI=1S/C21H16N6/c1-13-5-2-3-8-18(13)25-21-15-9-10-22-11-17(15)14-6-4-7-16(19(14)26-21)20-23-12-24-27-20/h2-12H,1H3,(H,25,26)(H,23,24,27)
InChIKeyYZAAXAWPNUWNKE-UHFFFAOYSA-N
XLogP4.62
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.62
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-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The IUPAC name of N-(2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (CID 57397372) is N-(2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.
What is the SMILES notation for N-(2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The canonical SMILES for N-(2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is Cc1ccccc1Nc1nc2c(-c3ncn[nH]3)cccc2c2cnccc12.
What is the InChIKey of N-(2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The InChIKey is YZAAXAWPNUWNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6/c1-13-5-2-3-8-18(13)25-21-15-9-10-22-11-17(15)14-6-4-7-16(19(14)26-21)20-23-12-24-27-20/h2-12H,1H3,(H,25,26)(H,23,24,27).
What are the key properties of N-(2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
N-(2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine has a molecular weight of 352.40 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is sourced from PubChem (CID 57397372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).