N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide

C22H14Cl2N6O3S — CID 126196239

IUPACN-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc(Sc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H14Cl2N6O3S/c23-15-7-8-16(17(24)11-15)20-26-22(29-27-20)34-19-9-6-13(10-18(19)30(32)33)12-25-28-21(31)14-4-2-1-3-5-14/h1-12H,(H,28,31)(H,26,27,29)/b25-12-
InChIKeyPNJPPFUCIWKKPD-ROTLSHHCSA-N
MW513.37 g/mol
LogP5.60
Rot. Bonds7

About N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide

N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide (PubChem CID 126196239) has the molecular formula C22H14Cl2N6O3S and a molecular weight of 513.37 g/mol. Its IUPAC name is N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide
PubChem CID126196239
Molecular FormulaC22H14Cl2N6O3S
Molecular Weight513.37 g/mol
Exact Mass512.02
IUPAC NameN-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc(Sc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H14Cl2N6O3S/c23-15-7-8-16(17(24)11-15)20-26-22(29-27-20)34-19-9-6-13(10-18(19)30(32)33)12-25-28-21(31)14-4-2-1-3-5-14/h1-12H,(H,28,31)(H,26,27,29)/b25-12-
InChIKeyPNJPPFUCIWKKPD-ROTLSHHCSA-N
XLogP5.60
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.37
LogP ≤ 55.60
H-Bond Donors ≤ 52
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'}

Analyze N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide
CID 126199910
[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea
CID 126198756
N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 2721148
N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]pyridine-3-carboxamide
CID 6112984
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
CID 39367831
2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid
CID 41016971
4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 39367805
4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzaldehyde
CID 8714499
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
CID 19657702
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]benzamide
CID 693438
N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide
CID 126126526
(6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126202721

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide?
The IUPAC name of N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide (CID 126196239) is N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide?
The canonical SMILES for N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide is O=C(N/N=C\c1ccc(Sc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide?
The InChIKey is PNJPPFUCIWKKPD-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H14Cl2N6O3S/c23-15-7-8-16(17(24)11-15)20-26-22(29-27-20)34-19-9-6-13(10-18(19)30(32)33)12-25-28-21(31)14-4-2-1-3-5-14/h1-12H,(H,28,31)(H,26,27,29)/b25-12-.
What are the key properties of N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide?
N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide has a molecular weight of 513.37 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]benzamide is sourced from PubChem (CID 126196239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).