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

C10H8BrN5O3S — CID 4272753

IUPACN-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H8BrN5O3S/c11-7-3-6(16(18)19)1-2-8(7)14-9(17)4-20-10-12-5-13-15-10/h1-3,5H,4H2,(H,14,17)(H,12,13,15)
InChIKeyHVAOMNRYEFQOLI-UHFFFAOYSA-N
MW358.18 g/mol
LogP2.21
Rot. Bonds5

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

N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 4272753) has the molecular formula C10H8BrN5O3S and a molecular weight of 358.18 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID4272753
Molecular FormulaC10H8BrN5O3S
Molecular Weight358.18 g/mol
Exact Mass356.95
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H8BrN5O3S/c11-7-3-6(16(18)19)1-2-8(7)14-9(17)4-20-10-12-5-13-15-10/h1-3,5H,4H2,(H,14,17)(H,12,13,15)
InChIKeyHVAOMNRYEFQOLI-UHFFFAOYSA-N
XLogP2.21
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 52.21
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-(acetylamino)phenyl]-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 2223265
N-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343370
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
N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 4520219
CID 15945326
CID 15945326
2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(4-nitrophenyl)acetamide
CID 2968405
N-(2,4-dibromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 5074820
N-(2-bromo-4,6-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2411392
N-(2-bromo-4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)thio]acetamide
CID 4415053
N-(4-bromophenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 598836
N-(2-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 750025

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 4272753) is N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is HVAOMNRYEFQOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN5O3S/c11-7-3-6(16(18)19)1-2-8(7)14-9(17)4-20-10-12-5-13-15-10/h1-3,5H,4H2,(H,14,17)(H,12,13,15).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 358.18 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 4272753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).