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

C16H12ClN5O3S — CID 4794820

IUPACN-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1ccccc1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN5O3S/c17-11-6-7-14(22(24)25)13(8-11)19-15(23)9-26-16-20-18-10-21(16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,19,23)
InChIKeyYXHWQDGOKRKVSF-UHFFFAOYSA-N
MW389.82 g/mol
LogP3.56
Rot. Bonds6

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

N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4794820) has the molecular formula C16H12ClN5O3S and a molecular weight of 389.82 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4794820
Molecular FormulaC16H12ClN5O3S
Molecular Weight389.82 g/mol
Exact Mass389.03
IUPAC NameN-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1ccccc1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN5O3S/c17-11-6-7-14(22(24)25)13(8-11)19-15(23)9-26-16-20-18-10-21(16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,19,23)
InChIKeyYXHWQDGOKRKVSF-UHFFFAOYSA-N
XLogP3.56
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 53.56
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

N-(5-chloro-2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757140
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 24662733
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3901581
N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4780526
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 40568633
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 40568627
N-(4-chloro-2-nitrophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112779855
N-(5-chloro-2-methylphenyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583356
N-[(4-chlorophenyl)methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2563847
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 7760130
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 16515351

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4794820) is N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nncn1-c1ccccc1)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YXHWQDGOKRKVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3S/c17-11-6-7-14(22(24)25)13(8-11)19-15(23)9-26-16-20-18-10-21(16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,19,23).
What are the key properties of N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 389.82 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4794820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).