4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine

C21H15BrN6 — CID 66703832

IUPAC4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2nn3c(-c4ccc(Br)cc4)nnc3c3ccccc23)cc1
InChIInChI=1S/C21H15BrN6/c22-14-7-5-13(6-8-14)20-25-26-21-18-4-2-1-3-17(18)19(27-28(20)21)24-16-11-9-15(23)10-12-16/h1-12H,23H2,(H,24,27)
InChIKeyGWUJXKYHZFWQSO-UHFFFAOYSA-N
MW431.30 g/mol
LogP5.03
Rot. Bonds3

About 4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine

4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine (PubChem CID 66703832) has the molecular formula C21H15BrN6 and a molecular weight of 431.30 g/mol. Its IUPAC name is 4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine
PubChem CID66703832
Molecular FormulaC21H15BrN6
Molecular Weight431.30 g/mol
Exact Mass430.05
IUPAC Name4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2nn3c(-c4ccc(Br)cc4)nnc3c3ccccc23)cc1
InChIInChI=1S/C21H15BrN6/c22-14-7-5-13(6-8-14)20-25-26-21-18-4-2-1-3-17(18)19(27-28(20)21)24-16-11-9-15(23)10-12-16/h1-12H,23H2,(H,24,27)
InChIKeyGWUJXKYHZFWQSO-UHFFFAOYSA-N
XLogP5.03
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.30
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine (CID 66703832) is 4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine is Nc1ccc(Nc2nn3c(-c4ccc(Br)cc4)nnc3c3ccccc23)cc1.
What is the InChIKey of 4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine?
The InChIKey is GWUJXKYHZFWQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6/c22-14-7-5-13(6-8-14)20-25-26-21-18-4-2-1-3-17(18)19(27-28(20)21)24-16-11-9-15(23)10-12-16/h1-12H,23H2,(H,24,27).
What are the key properties of 4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine?
4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine has a molecular weight of 431.30 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine is sourced from PubChem (CID 66703832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).