N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide

C18H15N7O5 — CID 92844358

IUPACN-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide
SMILESC/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C18H15N7O5/c1-11(19-21-18(26)13-5-3-7-15(9-13)24(27)28)17-12(2)23(22-20-17)14-6-4-8-16(10-14)25(29)30/h3-10H,1-2H3,(H,21,26)/b19-11+
InChIKeyZZNWIEPURVZDIC-YBFXNURJSA-N
MW409.36 g/mol
LogP2.55
Rot. Bonds6

About N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide

N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide (PubChem CID 92844358) has the molecular formula C18H15N7O5 and a molecular weight of 409.36 g/mol. Its IUPAC name is N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide
PubChem CID92844358
Molecular FormulaC18H15N7O5
Molecular Weight409.36 g/mol
Exact Mass409.11
IUPAC NameN-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide
SMILESC/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C18H15N7O5/c1-11(19-21-18(26)13-5-3-7-15(9-13)24(27)28)17-12(2)23(22-20-17)14-6-4-8-16(10-14)25(29)30/h3-10H,1-2H3,(H,21,26)/b19-11+
InChIKeyZZNWIEPURVZDIC-YBFXNURJSA-N
XLogP2.55
TPSA158.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide
CID 3683852
2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide
CID 92844445
2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide
CID 92844081
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide
CID 6069013

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide (CID 92844358) is N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide is C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide?
The InChIKey is ZZNWIEPURVZDIC-YBFXNURJSA-N. The full InChI is InChI=1S/C18H15N7O5/c1-11(19-21-18(26)13-5-3-7-15(9-13)24(27)28)17-12(2)23(22-20-17)14-6-4-8-16(10-14)25(29)30/h3-10H,1-2H3,(H,21,26)/b19-11+.
What are the key properties of N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide?
N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide has a molecular weight of 409.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 92844358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).