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

C44H34N12O2 — CID 158555112

IUPAC3-(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
SMILESCc1ccccc1-c1nnc2c3ccccc3c(Nc3cccc(N)c3)nn12.Cc1ccccc1-c1nnc2c3ccccc3c(Nc3cccc([N+](=O)[O-])c3)nn12
InChIInChI=1S/C22H16N6O2.C22H18N6/c1-14-7-2-3-10-17(14)21-24-25-22-19-12-5-4-11-18(19)20(26-27(21)22)23-15-8-6-9-16(13-15)28(29)30;1-14-7-2-3-10-17(14)21-25-26-22-19-12-5-4-11-18(19)20(27-28(21)22)24-16-9-6-8-15(23)13-16/h2-13H,1H3,(H,23,26);2-13H,23H2,1H3,(H,24,27)
InChIKeyHQEQMXUWWWVVQE-UHFFFAOYSA-N
MW762.84 g/mol
LogP9.48
Rot. Bonds7

About 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

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 (PubChem CID 158555112) has the molecular formula C44H34N12O2 and a molecular weight of 762.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID158555112
Molecular FormulaC44H34N12O2
Molecular Weight762.84 g/mol
Exact Mass762.29
IUPAC Name3-(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
SMILESCc1ccccc1-c1nnc2c3ccccc3c(Nc3cccc(N)c3)nn12.Cc1ccccc1-c1nnc2c3ccccc3c(Nc3cccc([N+](=O)[O-])c3)nn12
InChIInChI=1S/C22H16N6O2.C22H18N6/c1-14-7-2-3-10-17(14)21-24-25-22-19-12-5-4-11-18(19)20(26-27(21)22)23-15-8-6-9-16(13-15)28(29)30;1-14-7-2-3-10-17(14)21-25-26-22-19-12-5-4-11-18(19)20(27-28(21)22)24-16-9-6-8-15(23)13-16/h2-13H,1H3,(H,23,26);2-13H,23H2,1H3,(H,24,27)
InChIKeyHQEQMXUWWWVVQE-UHFFFAOYSA-N
XLogP9.48
TPSA179.38 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.84
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
CID 55081029
3-[[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]benzamide
CID 67548968
9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 58357430
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23495274
N-(3-nitrophenyl)quinazolin-4-amine;hydrochloride
CID 2789328
4-N-[3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzene-1,4-diamine
CID 66703832
3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine
CID 80768929
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one
CID 118918549
1,3-dinitrobenzene;3-methylaniline
CID 158923372
3-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
CID 79173832
2,7-dimethyl-N-(3-nitrophenyl)-1,8-naphthyridin-4-amine
CID 19258585

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-c1nnc2c3ccccc3c(Nc3cccc(N)c3)nn12.Cc1ccccc1-c1nnc2c3ccccc3c(Nc3cccc([N+](=O)[O-])c3)nn12.
What is the InChIKey of 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?
The InChIKey is HQEQMXUWWWVVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2.C22H18N6/c1-14-7-2-3-10-17(14)21-24-25-22-19-12-5-4-11-18(19)20(26-27(21)22)23-15-8-6-9-16(13-15)28(29)30;1-14-7-2-3-10-17(14)21-25-26-22-19-12-5-4-11-18(19)20(27-28(21)22)24-16-9-6-8-15(23)13-16/h2-13H,1H3,(H,23,26);2-13H,23H2,1H3,(H,24,27).
What are the key properties of 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?
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 has a molecular weight of 762.84 g/mol, XLogP of 9.48, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158555112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).