N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine

C16H11N9O2 — CID 25107655

IUPACN-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine
SMILESO=[N+]([O-])c1ccc(/C=N/Nc2nc3nnnn3nc2-c2ccccc2)cc1
InChIInChI=1S/C16H11N9O2/c26-25(27)13-8-6-11(7-9-13)10-17-19-15-14(12-4-2-1-3-5-12)21-24-16(18-15)20-22-23-24/h1-10H,(H,18,19,20,23)/b17-10+
InChIKeyKUZCLSZSXNVJCT-LICLKQGHSA-N
MW361.33 g/mol
LogP1.94
Rot. Bonds5

About N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine

N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine (PubChem CID 25107655) has the molecular formula C16H11N9O2 and a molecular weight of 361.33 g/mol. Its IUPAC name is N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine.

Molecular Properties

Compound NameN-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine
PubChem CID25107655
Molecular FormulaC16H11N9O2
Molecular Weight361.33 g/mol
Exact Mass361.10
IUPAC NameN-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine
SMILESO=[N+]([O-])c1ccc(/C=N/Nc2nc3nnnn3nc2-c2ccccc2)cc1
InChIInChI=1S/C16H11N9O2/c26-25(27)13-8-6-11(7-9-13)10-17-19-15-14(12-4-2-1-3-5-12)21-24-16(18-15)20-22-23-24/h1-10H,(H,18,19,20,23)/b17-10+
InChIKeyKUZCLSZSXNVJCT-LICLKQGHSA-N
XLogP1.94
TPSA136.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539
2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine
CID 5339803
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 86340080
1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine
CID 3774421
N-[(4-nitrophenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide
CID 4230749
N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine
CID 4081353
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
6-chloro-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 6138585
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
2-[2-[[4-(4-nitrophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572326
6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one
CID 156757072

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine?
The IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine (CID 25107655) is N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine.
What is the SMILES notation for N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine?
The canonical SMILES for N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine is O=[N+]([O-])c1ccc(/C=N/Nc2nc3nnnn3nc2-c2ccccc2)cc1.
What is the InChIKey of N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine?
The InChIKey is KUZCLSZSXNVJCT-LICLKQGHSA-N. The full InChI is InChI=1S/C16H11N9O2/c26-25(27)13-8-6-11(7-9-13)10-17-19-15-14(12-4-2-1-3-5-12)21-24-16(18-15)20-22-23-24/h1-10H,(H,18,19,20,23)/b17-10+.
What are the key properties of N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine?
N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine has a molecular weight of 361.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine is sourced from PubChem (CID 25107655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).