3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine

C18H16BrN5O — CID 46258562

IUPAC3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCOCCNc1nc2c(-c3cccc(Br)c3)nnn2c2ccccc12
InChIInChI=1S/C18H16BrN5O/c1-25-10-9-20-17-14-7-2-3-8-15(14)24-18(21-17)16(22-23-24)12-5-4-6-13(19)11-12/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyGRIHYUXRPXXEGH-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.77
Rot. Bonds5

About 3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine

3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 46258562) has the molecular formula C18H16BrN5O and a molecular weight of 398.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID46258562
Molecular FormulaC18H16BrN5O
Molecular Weight398.26 g/mol
Exact Mass397.05
IUPAC Name3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCOCCNc1nc2c(-c3cccc(Br)c3)nnn2c2ccccc12
InChIInChI=1S/C18H16BrN5O/c1-25-10-9-20-17-14-7-2-3-8-15(14)24-18(21-17)16(22-23-24)12-5-4-6-13(19)11-12/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyGRIHYUXRPXXEGH-UHFFFAOYSA-N
XLogP3.77
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine (CID 46258562) is 3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine is COCCNc1nc2c(-c3cccc(Br)c3)nnn2c2ccccc12.
What is the InChIKey of 3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is GRIHYUXRPXXEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O/c1-25-10-9-20-17-14-7-2-3-8-15(14)24-18(21-17)16(22-23-24)12-5-4-6-13(19)11-12/h2-8,11H,9-10H2,1H3,(H,20,21).
What are the key properties of 3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine?
3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 398.26 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-(2-methoxyethyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 46258562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).