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

C11H12N6O3S — CID 2564443

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C11H12N6O3S/c1-6-2-3-7(17(19)20)4-8(6)13-9(18)5-21-11-14-10(12)15-16-11/h2-4H,5H2,1H3,(H,13,18)(H3,12,14,15,16)
InChIKeyIVTZXYULWLZZPQ-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.33
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 2564443) has the molecular formula C11H12N6O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID2564443
Molecular FormulaC11H12N6O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C11H12N6O3S/c1-6-2-3-7(17(19)20)4-8(6)13-9(18)5-21-11-14-10(12)15-16-11/h2-4H,5H2,1H3,(H,13,18)(H3,12,14,15,16)
InChIKeyIVTZXYULWLZZPQ-UHFFFAOYSA-N
XLogP1.33
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.33
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'}

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 9467462
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 2398938
2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2425593
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-(2-ethyl-6-methylphenyl)acetamide
CID 2416500
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 2439139
2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(4-nitrophenyl)acetamide
CID 2968405
N-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 3589645
N-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2545706
2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1266429
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-butan-2-ylphenyl)propanamide
CID 16327408
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
CID 2406553

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 2564443) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is IVTZXYULWLZZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3S/c1-6-2-3-7(17(19)20)4-8(6)13-9(18)5-21-11-14-10(12)15-16-11/h2-4H,5H2,1H3,(H,13,18)(H3,12,14,15,16).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 308.32 g/mol, XLogP of 1.33, 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-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 2564443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).