N-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine

C21H15BrN4 — CID 3447873

IUPACN-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine
SMILESBrc1ccc(/N=C/c2c(-c3ccccc3)nnn2-c2ccccc2)cc1
InChIInChI=1S/C21H15BrN4/c22-17-11-13-18(14-12-17)23-15-20-21(16-7-3-1-4-8-16)24-25-26(20)19-9-5-2-6-10-19/h1-15H/b23-15+
InChIKeyJCDNBONMNSHGJD-HZHRSRAPSA-N
MW403.28 g/mol
LogP5.45
Rot. Bonds4

About N-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine

N-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine (PubChem CID 3447873) has the molecular formula C21H15BrN4 and a molecular weight of 403.28 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine
PubChem CID3447873
Molecular FormulaC21H15BrN4
Molecular Weight403.28 g/mol
Exact Mass402.05
IUPAC NameN-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine
SMILESBrc1ccc(/N=C/c2c(-c3ccccc3)nnn2-c2ccccc2)cc1
InChIInChI=1S/C21H15BrN4/c22-17-11-13-18(14-12-17)23-15-20-21(16-7-3-1-4-8-16)24-25-26(20)19-9-5-2-6-10-19/h1-15H/b23-15+
InChIKeyJCDNBONMNSHGJD-HZHRSRAPSA-N
XLogP5.45
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.28
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine?
The IUPAC name of N-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine (CID 3447873) is N-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine.
What is the SMILES notation for N-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine?
The canonical SMILES for N-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine is Brc1ccc(/N=C/c2c(-c3ccccc3)nnn2-c2ccccc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine?
The InChIKey is JCDNBONMNSHGJD-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H15BrN4/c22-17-11-13-18(14-12-17)23-15-20-21(16-7-3-1-4-8-16)24-25-26(20)19-9-5-2-6-10-19/h1-15H/b23-15+.
What are the key properties of N-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine?
N-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine has a molecular weight of 403.28 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine is sourced from PubChem (CID 3447873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).