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

C10H10N6O3S — CID 2968405

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C10H10N6O3S/c11-9-13-10(15-14-9)20-5-8(17)12-6-1-3-7(4-2-6)16(18)19/h1-4H,5H2,(H,12,17)(H3,11,13,14,15)
InChIKeyKHLPHPDUEQSEKG-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.03
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 2968405) has the molecular formula C10H10N6O3S and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID2968405
Molecular FormulaC10H10N6O3S
Molecular Weight294.30 g/mol
Exact Mass294.05
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C10H10N6O3S/c11-9-13-10(15-14-9)20-5-8(17)12-6-1-3-7(4-2-6)16(18)19/h1-4H,5H2,(H,12,17)(H3,11,13,14,15)
InChIKeyKHLPHPDUEQSEKG-UHFFFAOYSA-N
XLogP1.03
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.03
H-Bond Donors ≤ 53
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 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2364876
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2564443
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 5102802
N-[4-(acetylamino)phenyl]-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 2223265
2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-N-(2-bromo-4-nitrophenyl)acetamide
CID 3304841
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide
CID 3960982
CID 15945326
CID 15945326
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2347118
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 2586610
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2962670
N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 684406
2-[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-(propan-2-yl)acetamide
CID 916391

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (CID 2968405) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is KHLPHPDUEQSEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O3S/c11-9-13-10(15-14-9)20-5-8(17)12-6-1-3-7(4-2-6)16(18)19/h1-4H,5H2,(H,12,17)(H3,11,13,14,15).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 294.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 2968405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).