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

C10H9BrClN5O3S — CID 15945326

IUPACN-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
SMILESCl.O=C(CSc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H8BrN5O3S.ClH/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);1H
InChIKeyJUSGUSVXGHKQQN-UHFFFAOYSA-N
MW394.64 g/mol
LogP2.63
Rot. Bonds5

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

N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride (PubChem CID 15945326) has the molecular formula C10H9BrClN5O3S and a molecular weight of 394.64 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
PubChem CID15945326
Molecular FormulaC10H9BrClN5O3S
Molecular Weight394.64 g/mol
Exact Mass392.93
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
SMILESCl.O=C(CSc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H8BrN5O3S.ClH/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);1H
InChIKeyJUSGUSVXGHKQQN-UHFFFAOYSA-N
XLogP2.63
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 52.63
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-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2566598
N-(2-bromo-4-nitrophenyl)-2-phenylsulfanylacetamide
CID 4173915
N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 55531798
N-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343370
N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 3439349
N-(2-bromo-4-nitrophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 21215154
N-(2-amino-5-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 43612048
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
N-(2-bromo-4-nitrophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237347
N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587589
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
N-(2-bromo-4-nitrophenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 33356171

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride (CID 15945326) is N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is JUSGUSVXGHKQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN5O3S.ClH/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);1H.
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride?
N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride has a molecular weight of 394.64 g/mol, XLogP of 2.63, 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;hydrochloride is sourced from PubChem (CID 15945326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).