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

C10H8BrClN5O3S- — CID 53347710

IUPACN-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide chloride
SMILESO=C(CSc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1Br.[Cl-]
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/p-1
InChIKeyJUSGUSVXGHKQQN-UHFFFAOYSA-M
MW393.63 g/mol
LogP-0.79
Rot. Bonds5

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

N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide chloride (PubChem CID 53347710) has the molecular formula C10H8BrClN5O3S- and a molecular weight of 393.63 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide chloride.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide chloride
PubChem CID53347710
Molecular FormulaC10H8BrClN5O3S-
Molecular Weight393.63 g/mol
Exact Mass391.92
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide chloride
SMILESO=C(CSc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1Br.[Cl-]
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/p-1
InChIKeyJUSGUSVXGHKQQN-UHFFFAOYSA-M
XLogP-0.79
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.63
LogP ≤ 5-0.79
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 chloride?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide chloride (CID 53347710) is N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide chloride.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide chloride?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide chloride is O=C(CSc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1Br.[Cl-].
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide chloride?
The InChIKey is JUSGUSVXGHKQQN-UHFFFAOYSA-M. 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/p-1.
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide chloride?
N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide chloride has a molecular weight of 393.63 g/mol, XLogP of -0.79, 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 chloride is sourced from PubChem (CID 53347710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).