N-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline

C17H16N6O2 — CID 5346942

IUPACN-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline
SMILESC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nncc2C)cc1
InChIInChI=1S/C17H16N6O2/c1-12-11-18-21-22(12)16-7-3-14(4-8-16)13(2)19-20-15-5-9-17(10-6-15)23(24)25/h3-11,20H,1-2H3/b19-13+
InChIKeyKGLXOHXLIZALSS-CPNJWEJPSA-N
MW336.36 g/mol
LogP3.32
Rot. Bonds5

About N-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline

N-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline (PubChem CID 5346942) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is N-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline
PubChem CID5346942
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC NameN-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline
SMILESC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nncc2C)cc1
InChIInChI=1S/C17H16N6O2/c1-12-11-18-21-22(12)16-7-3-14(4-8-16)13(2)19-20-15-5-9-17(10-6-15)23(24)25/h3-11,20H,1-2H3/b19-13+
InChIKeyKGLXOHXLIZALSS-CPNJWEJPSA-N
XLogP3.32
TPSA98.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline (CID 5346942) is N-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline is C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nncc2C)cc1.
What is the InChIKey of N-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline?
The InChIKey is KGLXOHXLIZALSS-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-12-11-18-21-22(12)16-7-3-14(4-8-16)13(2)19-20-15-5-9-17(10-6-15)23(24)25/h3-11,20H,1-2H3/b19-13+.
What are the key properties of N-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline?
N-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline has a molecular weight of 336.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(5-methyltriazol-1-yl)phenyl]ethylideneamino]-4-nitroaniline is sourced from PubChem (CID 5346942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).