N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C18H13N7O2 — CID 86340080

IUPACN-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESO=[N+]([O-])c1ccc(/C=N/Nc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIInChI=1S/C18H13N7O2/c26-25(27)15-8-6-13(7-9-15)11-20-23-17-10-16(14-4-2-1-3-5-14)22-18-19-12-21-24(17)18/h1-12,23H/b20-11+
InChIKeyOOUJDUBEAAIIKG-RGVLZGJSSA-N
MW359.35 g/mol
LogP3.15
Rot. Bonds5

About N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 86340080) has the molecular formula C18H13N7O2 and a molecular weight of 359.35 g/mol. Its IUPAC name is N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID86340080
Molecular FormulaC18H13N7O2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC NameN-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESO=[N+]([O-])c1ccc(/C=N/Nc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIInChI=1S/C18H13N7O2/c26-25(27)15-8-6-13(7-9-15)11-20-23-17-10-16(14-4-2-1-3-5-14)22-18-19-12-21-24(17)18/h1-12,23H/b20-11+
InChIKeyOOUJDUBEAAIIKG-RGVLZGJSSA-N
XLogP3.15
TPSA110.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.15
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-[(4-nitrophenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide
CID 4230749
7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 133350243
6-methoxy-N-[(4-nitrophenyl)methylideneamino]-2-phenylquinolin-4-amine
CID 44537075
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde
CID 133279574
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine
CID 25107655
3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile
CID 167860301
2,2-dimethyl-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanamide
CID 60507623
4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539
2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697078
N-(2,3-dihydro-1H-inden-5-yl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 3227263

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 86340080) is N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is O=[N+]([O-])c1ccc(/C=N/Nc2cc(-c3ccccc3)nc3ncnn23)cc1.
What is the InChIKey of N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is OOUJDUBEAAIIKG-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H13N7O2/c26-25(27)15-8-6-13(7-9-15)11-20-23-17-10-16(14-4-2-1-3-5-14)22-18-19-12-21-24(17)18/h1-12,23H/b20-11+.
What are the key properties of N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 359.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 86340080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).