N-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

C17H13N7O2 — CID 19662001

IUPACN-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESC/C(=N\Nc1nn2cnnc2c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N7O2/c1-11(12-5-4-6-13(9-12)24(25)26)19-20-16-14-7-2-3-8-15(14)17-21-18-10-23(17)22-16/h2-10H,1H3,(H,20,22)/b19-11+
InChIKeyYZONRBPLVOSJNT-YBFXNURJSA-N
MW347.34 g/mol
LogP3.02
Rot. Bonds4

About N-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

N-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (PubChem CID 19662001) has the molecular formula C17H13N7O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is N-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.

Molecular Properties

Compound NameN-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
PubChem CID19662001
Molecular FormulaC17H13N7O2
Molecular Weight347.34 g/mol
Exact Mass347.11
IUPAC NameN-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESC/C(=N\Nc1nn2cnnc2c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N7O2/c1-11(12-5-4-6-13(9-12)24(25)26)19-20-16-14-7-2-3-8-15(14)17-21-18-10-23(17)22-16/h2-10H,1H3,(H,20,22)/b19-11+
InChIKeyYZONRBPLVOSJNT-YBFXNURJSA-N
XLogP3.02
TPSA110.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 19662003
3-ethyl-2-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]quinazolin-4-one
CID 8983492
N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 154792686
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
N-[(E)-1-(3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydroiodide
CID 172886347
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
3-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]imidazo[1,2-a]pyridine-2-carboxamide
CID 6162171
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-2-carboxamide
CID 5334715
1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene
CID 3956299

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The IUPAC name of N-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (CID 19662001) is N-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.
What is the SMILES notation for N-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The canonical SMILES for N-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is C/C(=N\Nc1nn2cnnc2c2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The InChIKey is YZONRBPLVOSJNT-YBFXNURJSA-N. The full InChI is InChI=1S/C17H13N7O2/c1-11(12-5-4-6-13(9-12)24(25)26)19-20-16-14-7-2-3-8-15(14)17-21-18-10-23(17)22-16/h2-10H,1H3,(H,20,22)/b19-11+.
What are the key properties of N-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
N-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine has a molecular weight of 347.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is sourced from PubChem (CID 19662001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).