N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide

C22H16ClN5O3S — CID 52873689

IUPACN-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
SMILESO=C(Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN5O3S/c23-16-8-10-18(11-9-16)32-20-7-2-1-6-19(20)25-21(29)13-27-14-24-22(26-27)15-4-3-5-17(12-15)28(30)31/h1-12,14H,13H2,(H,25,29)
InChIKeyQCZYBLGHOKGFGO-UHFFFAOYSA-N
MW465.92 g/mol
LogP5.30
Rot. Bonds7

About N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide

N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide (PubChem CID 52873689) has the molecular formula C22H16ClN5O3S and a molecular weight of 465.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
PubChem CID52873689
Molecular FormulaC22H16ClN5O3S
Molecular Weight465.92 g/mol
Exact Mass465.07
IUPAC NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
SMILESO=C(Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN5O3S/c23-16-8-10-18(11-9-16)32-20-7-2-1-6-19(20)25-21(29)13-27-14-24-22(26-27)15-4-3-5-17(12-15)28(30)31/h1-12,14H,13H2,(H,25,29)
InChIKeyQCZYBLGHOKGFGO-UHFFFAOYSA-N
XLogP5.30
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19529280
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19525421
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551552
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
CID 52516691
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 19529284
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2441428
1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea
CID 18431132
2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4248743
N-(3,5-dichlorophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 41376567

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide (CID 52873689) is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide is O=C(Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide?
The InChIKey is QCZYBLGHOKGFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O3S/c23-16-8-10-18(11-9-16)32-20-7-2-1-6-19(20)25-21(29)13-27-14-24-22(26-27)15-4-3-5-17(12-15)28(30)31/h1-12,14H,13H2,(H,25,29).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide?
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide has a molecular weight of 465.92 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 52873689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).