N-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

C21H15ClN6O — CID 57397435

IUPACN-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
SMILESCOc1cccc(Nc2nc3c(-c4ncn[nH]4)cccc3c3cnccc23)c1Cl
InChIInChI=1S/C21H15ClN6O/c1-29-17-7-3-6-16(18(17)22)26-21-13-8-9-23-10-15(13)12-4-2-5-14(19(12)27-21)20-24-11-25-28-20/h2-11H,1H3,(H,26,27)(H,24,25,28)
InChIKeyLIFFFTHJTYXQFZ-UHFFFAOYSA-N
MW402.85 g/mol
LogP4.97
Rot. Bonds4

About N-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

N-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (PubChem CID 57397435) has the molecular formula C21H15ClN6O and a molecular weight of 402.85 g/mol. Its IUPAC name is N-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.

Molecular Properties

Compound NameN-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
PubChem CID57397435
Molecular FormulaC21H15ClN6O
Molecular Weight402.85 g/mol
Exact Mass402.10
IUPAC NameN-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
SMILESCOc1cccc(Nc2nc3c(-c4ncn[nH]4)cccc3c3cnccc23)c1Cl
InChIInChI=1S/C21H15ClN6O/c1-29-17-7-3-6-16(18(17)22)26-21-13-8-9-23-10-15(13)12-4-2-5-14(19(12)27-21)20-24-11-25-28-20/h2-11H,1H3,(H,26,27)(H,24,25,28)
InChIKeyLIFFFTHJTYXQFZ-UHFFFAOYSA-N
XLogP4.97
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 54.97
H-Bond Donors ≤ 52
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 N-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The IUPAC name of N-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (CID 57397435) is N-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.
What is the SMILES notation for N-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The canonical SMILES for N-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is COc1cccc(Nc2nc3c(-c4ncn[nH]4)cccc3c3cnccc23)c1Cl.
What is the InChIKey of N-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The InChIKey is LIFFFTHJTYXQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O/c1-29-17-7-3-6-16(18(17)22)26-21-13-8-9-23-10-15(13)12-4-2-5-14(19(12)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-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
N-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine has a molecular weight of 402.85 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is sourced from PubChem (CID 57397435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).