N-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline

C19H20N6O2 — CID 20846833

IUPACN-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline
SMILESCC(C)(C)c1cnnn1-c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N6O2/c1-19(2,3)18-13-21-23-24(18)16-8-4-14(5-9-16)12-20-22-15-6-10-17(11-7-15)25(26)27/h4-13,22H,1-3H3/b20-12+
InChIKeyJZOSAQCTCBKVGN-UDWIEESQSA-N
MW364.41 g/mol
LogP3.92
Rot. Bonds5

About N-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline

N-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline (PubChem CID 20846833) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline
PubChem CID20846833
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC NameN-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline
SMILESCC(C)(C)c1cnnn1-c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N6O2/c1-19(2,3)18-13-21-23-24(18)16-8-4-14(5-9-16)12-20-22-15-6-10-17(11-7-15)25(26)27/h4-13,22H,1-3H3/b20-12+
InChIKeyJZOSAQCTCBKVGN-UDWIEESQSA-N
XLogP3.92
TPSA98.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(4-nitrophenyl)-4-phenyl-1H-1,2,3-triazole
CID 1489313
1-(4-Nitrophenyl)-5-phenyl-1H-1,2,3-triazole
CID 747473
N-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline
CID 2328243
1-[4-(5-methyl-1H-1,2,3-triazol-1-yl)phenyl]ethanone (4-nitrophenyl)hydrazone
CID 5346942
1,3-diphenyl-1H-pyrazole-4-carbaldehyde (4-nitrophenyl)hydrazone
CID 5750556
1-[(4-Nitrophenyl)methyl]-4-(4-pentylphenyl)triazole
CID 24789342
1-(3-Nitrophenyl)-5-phenyltriazole
CID 747474
1-Benzyl-4-(4-nitrophenyl)-1H-1,2,3-triazole
CID 44185779
5-tert-butyl-1-(4-nitrophenyl)-1H-1,2,3-triazole
CID 747467
(1E)-1-[4-(5-tert-butyl-1H-1,2,3-triazol-1-yl)phenyl]ethanone (4-nitrophenyl)hydrazone
CID 9607596
N-[(E)-1-[4-(5-tert-butyltriazol-1-yl)phenyl]ethylideneamino]-2,4-dinitroaniline
CID 9610178
1-(3-Methylphenyl)-4-(3-nitrophenyl)triazole
CID 122190580

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline (CID 20846833) is N-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline is CC(C)(C)c1cnnn1-c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline?
The InChIKey is JZOSAQCTCBKVGN-UDWIEESQSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-19(2,3)18-13-21-23-24(18)16-8-4-14(5-9-16)12-20-22-15-6-10-17(11-7-15)25(26)27/h4-13,22H,1-3H3/b20-12+.
What are the key properties of N-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline?
N-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline has a molecular weight of 364.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(5-tert-butyltriazol-1-yl)phenyl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 20846833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).