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

C23H16BrClN6O — CID 162670638

IUPAC8-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-N-(3-chlorophenyl)quinazolin-2-amine
SMILESClc1cccc(Nc2ncc3cccc(OCc4cn(-c5ccc(Br)cc5)nn4)c3n2)c1
InChIInChI=1S/C23H16BrClN6O/c24-16-7-9-20(10-8-16)31-13-19(29-30-31)14-32-21-6-1-3-15-12-26-23(28-22(15)21)27-18-5-2-4-17(25)11-18/h1-13H,14H2,(H,26,27,28)
InChIKeyKIIAZUPQYJPKAK-UHFFFAOYSA-N
MW507.78 g/mol
LogP5.95
Rot. Bonds6

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

8-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-N-(3-chlorophenyl)quinazolin-2-amine (PubChem CID 162670638) has the molecular formula C23H16BrClN6O and a molecular weight of 507.78 g/mol. Its IUPAC name is 8-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-N-(3-chlorophenyl)quinazolin-2-amine.

Molecular Properties

Compound Name8-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-N-(3-chlorophenyl)quinazolin-2-amine
PubChem CID162670638
Molecular FormulaC23H16BrClN6O
Molecular Weight507.78 g/mol
Exact Mass506.03
IUPAC Name8-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-N-(3-chlorophenyl)quinazolin-2-amine
SMILESClc1cccc(Nc2ncc3cccc(OCc4cn(-c5ccc(Br)cc5)nn4)c3n2)c1
InChIInChI=1S/C23H16BrClN6O/c24-16-7-9-20(10-8-16)31-13-19(29-30-31)14-32-21-6-1-3-15-12-26-23(28-22(15)21)27-18-5-2-4-17(25)11-18/h1-13H,14H2,(H,26,27,28)
InChIKeyKIIAZUPQYJPKAK-UHFFFAOYSA-N
XLogP5.95
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.78
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-N-(3-chlorophenyl)quinazolin-2-amine?
The IUPAC name of 8-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-N-(3-chlorophenyl)quinazolin-2-amine (CID 162670638) is 8-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-N-(3-chlorophenyl)quinazolin-2-amine.
What is the SMILES notation for 8-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-N-(3-chlorophenyl)quinazolin-2-amine?
The canonical SMILES for 8-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-N-(3-chlorophenyl)quinazolin-2-amine is Clc1cccc(Nc2ncc3cccc(OCc4cn(-c5ccc(Br)cc5)nn4)c3n2)c1.
What is the InChIKey of 8-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-N-(3-chlorophenyl)quinazolin-2-amine?
The InChIKey is KIIAZUPQYJPKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClN6O/c24-16-7-9-20(10-8-16)31-13-19(29-30-31)14-32-21-6-1-3-15-12-26-23(28-22(15)21)27-18-5-2-4-17(25)11-18/h1-13H,14H2,(H,26,27,28).
What are the key properties of 8-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-N-(3-chlorophenyl)quinazolin-2-amine?
8-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-N-(3-chlorophenyl)quinazolin-2-amine has a molecular weight of 507.78 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-N-(3-chlorophenyl)quinazolin-2-amine is sourced from PubChem (CID 162670638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).