N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C19H17ClN6O3S — CID 5207454

IUPACN-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCC(=NNC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN6O3S/c1-12(15-7-8-16(20)17(9-15)26(28)29)22-23-18(27)14-5-3-13(4-6-14)10-30-19-24-21-11-25(19)2/h3-9,11H,10H2,1-2H3,(H,23,27)
InChIKeyAJJNFFISOWVGKU-UHFFFAOYSA-N
MW444.90 g/mol
LogP3.82
Rot. Bonds7

About N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 5207454) has the molecular formula C19H17ClN6O3S and a molecular weight of 444.90 g/mol. Its IUPAC name is N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID5207454
Molecular FormulaC19H17ClN6O3S
Molecular Weight444.90 g/mol
Exact Mass444.08
IUPAC NameN-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCC(=NNC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN6O3S/c1-12(15-7-8-16(20)17(9-15)26(28)29)22-23-18(27)14-5-3-13(4-6-14)10-30-19-24-21-11-25(19)2/h3-9,11H,10H2,1-2H3,(H,23,27)
InChIKeyAJJNFFISOWVGKU-UHFFFAOYSA-N
XLogP3.82
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.82
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-[(Z)-1-(2-chlorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9239850
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-(4-propan-2-ylphenyl)ethylideneamino]benzamide
CID 9239679
N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 4135211
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7987781
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 7959496
4-chloro-N-[1-(4-chlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3407766
4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 905379
N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-2-(4-fluorophenyl)acetamide
CID 7428724
2-chloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]benzamide
CID 7937156
2-(4-bromophenyl)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]acetamide
CID 27524668
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide
CID 3588746
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-4-nitrobenzamide
CID 5438350

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 5207454) is N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is CC(=NNC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is AJJNFFISOWVGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3S/c1-12(15-7-8-16(20)17(9-15)26(28)29)22-23-18(27)14-5-3-13(4-6-14)10-30-19-24-21-11-25(19)2/h3-9,11H,10H2,1-2H3,(H,23,27).
What are the key properties of N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 444.90 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 5207454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).