3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide

C22H15BrN6O — CID 67548968

IUPAC3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nn3c(-c4ccc(Br)cc4)nnc3c3ccccc23)c1
InChIInChI=1S/C22H15BrN6O/c23-15-10-8-13(9-11-15)21-26-27-22-18-7-2-1-6-17(18)20(28-29(21)22)25-16-5-3-4-14(12-16)19(24)30/h1-12H,(H2,24,30)(H,25,28)
InChIKeyFSUGMRKFTIISGS-UHFFFAOYSA-N
MW459.31 g/mol
LogP4.55
Rot. Bonds4

About 3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide

3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide (PubChem CID 67548968) has the molecular formula C22H15BrN6O and a molecular weight of 459.31 g/mol. Its IUPAC name is 3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide
PubChem CID67548968
Molecular FormulaC22H15BrN6O
Molecular Weight459.31 g/mol
Exact Mass458.05
IUPAC Name3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nn3c(-c4ccc(Br)cc4)nnc3c3ccccc23)c1
InChIInChI=1S/C22H15BrN6O/c23-15-10-8-13(9-11-15)21-26-27-22-18-7-2-1-6-17(18)20(28-29(21)22)25-16-5-3-4-14(12-16)19(24)30/h1-12H,(H2,24,30)(H,25,28)
InChIKeyFSUGMRKFTIISGS-UHFFFAOYSA-N
XLogP4.55
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine
CID 66703832
4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide
CID 67549849
N-[3-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 11683462
2-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-N',N'-dimethylbenzohydrazide
CID 142777344
N-[3-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]-1-phenylmethanesulfonamide
CID 11584641
N-[3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]cyclopropanecarboxamide
CID 91301462
N-(2-fluorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 86304604
3-methoxy-N-[4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]phenyl]benzenesulfonamide
CID 11671222
3-(4-methoxyphenyl)-N-[4-(2-methyltetrazol-5-yl)phenyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 11496094
3-(2-methylphenyl)-N-(3-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine;3-N-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,3-diamine
CID 158555112
3-(3-bromoanilino)pyrazine-2-carboxamide
CID 122372728
3-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)benzamide
CID 17393415

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide?
The IUPAC name of 3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide (CID 67548968) is 3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide.
What is the SMILES notation for 3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide?
The canonical SMILES for 3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide is NC(=O)c1cccc(Nc2nn3c(-c4ccc(Br)cc4)nnc3c3ccccc23)c1.
What is the InChIKey of 3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide?
The InChIKey is FSUGMRKFTIISGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN6O/c23-15-10-8-13(9-11-15)21-26-27-22-18-7-2-1-6-17(18)20(28-29(21)22)25-16-5-3-4-14(12-16)19(24)30/h1-12H,(H2,24,30)(H,25,28).
What are the key properties of 3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide?
3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide has a molecular weight of 459.31 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide is sourced from PubChem (CID 67548968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).