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

C23H21N7 — CID 66703874

IUPAC4-N-[3-[2-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine
SMILESCN(C)c1ccccc1-c1nnc2c3ccccc3c(Nc3ccc(N)cc3)nn12
InChIInChI=1S/C23H21N7/c1-29(2)20-10-6-5-9-19(20)23-27-26-22-18-8-4-3-7-17(18)21(28-30(22)23)25-16-13-11-15(24)12-14-16/h3-14H,24H2,1-2H3,(H,25,28)
InChIKeyFDYWCGTUSAQRQM-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.34
Rot. Bonds4

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

4-N-[3-[2-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine (PubChem CID 66703874) has the molecular formula C23H21N7 and a molecular weight of 395.47 g/mol. Its IUPAC name is 4-N-[3-[2-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[2-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine
PubChem CID66703874
Molecular FormulaC23H21N7
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name4-N-[3-[2-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine
SMILESCN(C)c1ccccc1-c1nnc2c3ccccc3c(Nc3ccc(N)cc3)nn12
InChIInChI=1S/C23H21N7/c1-29(2)20-10-6-5-9-19(20)23-27-26-22-18-8-4-3-7-17(18)21(28-30(22)23)25-16-13-11-15(24)12-14-16/h3-14H,24H2,1-2H3,(H,25,28)
InChIKeyFDYWCGTUSAQRQM-UHFFFAOYSA-N
XLogP4.34
TPSA84.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[3-[2-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine (CID 66703874) is 4-N-[3-[2-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[3-[2-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[3-[2-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine is CN(C)c1ccccc1-c1nnc2c3ccccc3c(Nc3ccc(N)cc3)nn12.
What is the InChIKey of 4-N-[3-[2-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine?
The InChIKey is FDYWCGTUSAQRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7/c1-29(2)20-10-6-5-9-19(20)23-27-26-22-18-8-4-3-7-17(18)21(28-30(22)23)25-16-13-11-15(24)12-14-16/h3-14H,24H2,1-2H3,(H,25,28).
What are the key properties of 4-N-[3-[2-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine?
4-N-[3-[2-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine has a molecular weight of 395.47 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[2-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine is sourced from PubChem (CID 66703874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).