8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine

C24H19ClN6O — CID 162646429

IUPAC8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine
SMILESClc1cccc(Nc2ncc3cccc(OCc4cn(Cc5ccccc5)nn4)c3n2)c1
InChIInChI=1S/C24H19ClN6O/c25-19-9-5-10-20(12-19)27-24-26-13-18-8-4-11-22(23(18)28-24)32-16-21-15-31(30-29-21)14-17-6-2-1-3-7-17/h1-13,15H,14,16H2,(H,26,27,28)
InChIKeyCLEJZIOAZHKCMG-UHFFFAOYSA-N
MW442.91 g/mol
LogP5.25
Rot. Bonds7

About 8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine

8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine (PubChem CID 162646429) has the molecular formula C24H19ClN6O and a molecular weight of 442.91 g/mol. Its IUPAC name is 8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine.

Molecular Properties

Compound Name8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine
PubChem CID162646429
Molecular FormulaC24H19ClN6O
Molecular Weight442.91 g/mol
Exact Mass442.13
IUPAC Name8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine
SMILESClc1cccc(Nc2ncc3cccc(OCc4cn(Cc5ccccc5)nn4)c3n2)c1
InChIInChI=1S/C24H19ClN6O/c25-19-9-5-10-20(12-19)27-24-26-13-18-8-4-11-22(23(18)28-24)32-16-21-15-31(30-29-21)14-17-6-2-1-3-7-17/h1-13,15H,14,16H2,(H,26,27,28)
InChIKeyCLEJZIOAZHKCMG-UHFFFAOYSA-N
XLogP5.25
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.91
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine?
The IUPAC name of 8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine (CID 162646429) is 8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine.
What is the SMILES notation for 8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine?
The canonical SMILES for 8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine is Clc1cccc(Nc2ncc3cccc(OCc4cn(Cc5ccccc5)nn4)c3n2)c1.
What is the InChIKey of 8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine?
The InChIKey is CLEJZIOAZHKCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O/c25-19-9-5-10-20(12-19)27-24-26-13-18-8-4-11-22(23(18)28-24)32-16-21-15-31(30-29-21)14-17-6-2-1-3-7-17/h1-13,15H,14,16H2,(H,26,27,28).
What are the key properties of 8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine?
8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine has a molecular weight of 442.91 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-benzyltriazol-4-yl)methoxy]-N-(3-chlorophenyl)quinazolin-2-amine is sourced from PubChem (CID 162646429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).