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

C16H14N6O3S — CID 3128685

IUPACN-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C16H14N6O3S/c1-10-4-5-12(22(24)25)7-13(10)18-14(23)9-26-16-19-15(20-21-16)11-3-2-6-17-8-11/h2-8H,9H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyBDMSMRYJZYDNFY-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.81
Rot. Bonds6

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

N-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3128685) has the molecular formula C16H14N6O3S and a molecular weight of 370.39 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3128685
Molecular FormulaC16H14N6O3S
Molecular Weight370.39 g/mol
Exact Mass370.08
IUPAC NameN-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C16H14N6O3S/c1-10-4-5-12(22(24)25)7-13(10)18-14(23)9-26-16-19-15(20-21-16)11-3-2-6-17-8-11/h2-8H,9H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyBDMSMRYJZYDNFY-UHFFFAOYSA-N
XLogP2.81
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
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-(2,6-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-propionamide
CID 3166942
N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 865893
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
N-(2,4-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 854427
2-(5-Pyridin-3-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide
CID 856100
N-(2-Ethyl-phenyl)-2-(5-pyridin-3-yl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 864781
N-(4-Fluoro-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 967615
N-(4-methylphenyl)-2-[methyl-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 2503967
2-(5-Pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-acetamide
CID 3161716
N-(2-Methyl-4-nitro-phenyl)-2-(4-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3169239
N'-[(E)-(2-nitrophenyl)methylidene]-2-(pyrimidin-2-ylsulfanyl)acetohydrazide
CID 5341517
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-4-quinolinylacetamide
CID 973895

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3128685) is N-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[nH]c(-c2cccnc2)n1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BDMSMRYJZYDNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3S/c1-10-4-5-12(22(24)25)7-13(10)18-14(23)9-26-16-19-15(20-21-16)11-3-2-6-17-8-11/h2-8H,9H2,1H3,(H,18,23)(H,19,20,21).
What are the key properties of N-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 370.39 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3128685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).