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

C18H14ClN7O5 — CID 92844445

IUPAC2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide
SMILESC/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C18H14ClN7O5/c1-10(20-22-18(27)15-7-6-14(26(30)31)9-16(15)19)17-11(2)24(23-21-17)12-4-3-5-13(8-12)25(28)29/h3-9H,1-2H3,(H,22,27)/b20-10+
InChIKeyQBKGAODQYKBDKF-KEBDBYFISA-N
MW443.81 g/mol
LogP3.20
Rot. Bonds6

About 2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide

2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide (PubChem CID 92844445) has the molecular formula C18H14ClN7O5 and a molecular weight of 443.81 g/mol. Its IUPAC name is 2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide
PubChem CID92844445
Molecular FormulaC18H14ClN7O5
Molecular Weight443.81 g/mol
Exact Mass443.07
IUPAC Name2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide
SMILESC/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C18H14ClN7O5/c1-10(20-22-18(27)15-7-6-14(26(30)31)9-16(15)19)17-11(2)24(23-21-17)12-4-3-5-13(8-12)25(28)29/h3-9H,1-2H3,(H,22,27)/b20-10+
InChIKeyQBKGAODQYKBDKF-KEBDBYFISA-N
XLogP3.20
TPSA158.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 53.20
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

N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide
CID 92844358
4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide
CID 3683852
2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide
CID 92844081
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
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
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-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 78891546
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 78842312
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide (CID 92844445) is 2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide is C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide?
The InChIKey is QBKGAODQYKBDKF-KEBDBYFISA-N. The full InChI is InChI=1S/C18H14ClN7O5/c1-10(20-22-18(27)15-7-6-14(26(30)31)9-16(15)19)17-11(2)24(23-21-17)12-4-3-5-13(8-12)25(28)29/h3-9H,1-2H3,(H,22,27)/b20-10+.
What are the key properties of 2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide?
2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide has a molecular weight of 443.81 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 92844445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).