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

C16H12ClN5O3S — CID 7908512

IUPACN-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN5O3S/c17-11-6-7-12(13(8-11)22(24)25)18-14(23)9-26-16-19-15(20-21-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,23)(H,19,20,21)
InChIKeyRNJIUKOXXFLHAS-UHFFFAOYSA-N
MW389.82 g/mol
LogP3.76
Rot. Bonds6

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

N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7908512) has the molecular formula C16H12ClN5O3S and a molecular weight of 389.82 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7908512
Molecular FormulaC16H12ClN5O3S
Molecular Weight389.82 g/mol
Exact Mass389.03
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN5O3S/c17-11-6-7-12(13(8-11)22(24)25)18-14(23)9-26-16-19-15(20-21-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,23)(H,19,20,21)
InChIKeyRNJIUKOXXFLHAS-UHFFFAOYSA-N
XLogP3.76
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556707
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide
CID 55324160
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2604452
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7818870
N-(2,5-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556313
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2977274
N-(2,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667330
N-(5-chloro-2-cyanophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21381111
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 35989085
N-(2,5-dichlorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723650
N-(5-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979106
N-(4-chloro-2-nitrophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112779855

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7908512) is N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is RNJIUKOXXFLHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3S/c17-11-6-7-12(13(8-11)22(24)25)18-14(23)9-26-16-19-15(20-21-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,23)(H,19,20,21).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 389.82 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7908512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).