N-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine

C23H16BrN5 — CID 57339863

IUPACN-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine
SMILESBrc1cccc(-n2cnc(-c3ccccc3Nc3ccc4cccnc4c3)n2)c1
InChIInChI=1S/C23H16BrN5/c24-17-6-3-7-19(13-17)29-15-26-23(28-29)20-8-1-2-9-21(20)27-18-11-10-16-5-4-12-25-22(16)14-18/h1-15,27H
InChIKeyZLQRLERWSOKJOM-UHFFFAOYSA-N
MW442.32 g/mol
LogP5.99
Rot. Bonds4

About N-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine

N-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine (PubChem CID 57339863) has the molecular formula C23H16BrN5 and a molecular weight of 442.32 g/mol. Its IUPAC name is N-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine.

Molecular Properties

Compound NameN-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine
PubChem CID57339863
Molecular FormulaC23H16BrN5
Molecular Weight442.32 g/mol
Exact Mass441.06
IUPAC NameN-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine
SMILESBrc1cccc(-n2cnc(-c3ccccc3Nc3ccc4cccnc4c3)n2)c1
InChIInChI=1S/C23H16BrN5/c24-17-6-3-7-19(13-17)29-15-26-23(28-29)20-8-1-2-9-21(20)27-18-11-10-16-5-4-12-25-22(16)14-18/h1-15,27H
InChIKeyZLQRLERWSOKJOM-UHFFFAOYSA-N
XLogP5.99
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine?
The IUPAC name of N-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine (CID 57339863) is N-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine.
What is the SMILES notation for N-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine?
The canonical SMILES for N-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine is Brc1cccc(-n2cnc(-c3ccccc3Nc3ccc4cccnc4c3)n2)c1.
What is the InChIKey of N-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine?
The InChIKey is ZLQRLERWSOKJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN5/c24-17-6-3-7-19(13-17)29-15-26-23(28-29)20-8-1-2-9-21(20)27-18-11-10-16-5-4-12-25-22(16)14-18/h1-15,27H.
What are the key properties of N-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine?
N-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine has a molecular weight of 442.32 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-bromophenyl)-1,2,4-triazol-3-yl]phenyl]quinolin-7-amine is sourced from PubChem (CID 57339863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).