N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H13N5O4S — CID 4175316

IUPACN-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2ncn[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O4S/c1-2-21-8-3-4-9(10(5-8)17(19)20)15-11(18)6-22-12-13-7-14-16-12/h3-5,7H,2,6H2,1H3,(H,15,18)(H,13,14,16)
InChIKeyXRSOJFIZMPDDOV-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.84
Rot. Bonds7

About N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 4175316) has the molecular formula C12H13N5O4S and a molecular weight of 323.33 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID4175316
Molecular FormulaC12H13N5O4S
Molecular Weight323.33 g/mol
Exact Mass323.07
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2ncn[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O4S/c1-2-21-8-3-4-9(10(5-8)17(19)20)15-11(18)6-22-12-13-7-14-16-12/h3-5,7H,2,6H2,1H3,(H,15,18)(H,13,14,16)
InChIKeyXRSOJFIZMPDDOV-UHFFFAOYSA-N
XLogP1.84
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.84
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'}

Analyze N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 4175316) is N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CCOc1ccc(NC(=O)CSc2ncn[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is XRSOJFIZMPDDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4S/c1-2-21-8-3-4-9(10(5-8)17(19)20)15-11(18)6-22-12-13-7-14-16-12/h3-5,7H,2,6H2,1H3,(H,15,18)(H,13,14,16).
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 323.33 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 4175316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).