N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H17ClN6O3S — CID 1125384

IUPACN-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccccc1
InChIInChI=1S/C19H17ClN6O3S/c1-2-25-18(14-6-4-3-5-7-14)23-24-19(25)30-12-17(27)22-21-11-13-8-9-15(20)16(10-13)26(28)29/h3-11H,2,12H2,1H3,(H,22,27)
InChIKeySPKWNQGAXDWMCV-UHFFFAOYSA-N
MW444.90 g/mol
LogP3.77
Rot. Bonds8

About N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1125384) has the molecular formula C19H17ClN6O3S and a molecular weight of 444.90 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1125384
Molecular FormulaC19H17ClN6O3S
Molecular Weight444.90 g/mol
Exact Mass444.08
IUPAC NameN-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccccc1
InChIInChI=1S/C19H17ClN6O3S/c1-2-25-18(14-6-4-3-5-7-14)23-24-19(25)30-12-17(27)22-21-11-13-8-9-15(20)16(10-13)26(28)29/h3-11H,2,12H2,1H3,(H,22,27)
InChIKeySPKWNQGAXDWMCV-UHFFFAOYSA-N
XLogP3.77
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.77
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-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125387
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide
CID 6867555
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125359
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135822481
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 1125389
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135641659
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136757645
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 1424795
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6886361
N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4633856
2-anilino-N-[(4-chloro-3-nitrophenyl)methylideneamino]acetamide
CID 679045
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 135544917

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1125384) is N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccccc1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SPKWNQGAXDWMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3S/c1-2-25-18(14-6-4-3-5-7-14)23-24-19(25)30-12-17(27)22-21-11-13-8-9-15(20)16(10-13)26(28)29/h3-11H,2,12H2,1H3,(H,22,27).
What are the key properties of N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 444.90 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1125384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).