N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C10H7Br2N5O3S — CID 4520219

IUPACN-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H7Br2N5O3S/c11-6-1-5(17(19)20)2-7(12)9(6)15-8(18)3-21-10-13-4-14-16-10/h1-2,4H,3H2,(H,15,18)(H,13,14,16)
InChIKeyPYUUBDWOHYYIQD-UHFFFAOYSA-N
MW437.07 g/mol
LogP2.97
Rot. Bonds5

About N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 4520219) has the molecular formula C10H7Br2N5O3S and a molecular weight of 437.07 g/mol. Its IUPAC name is N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID4520219
Molecular FormulaC10H7Br2N5O3S
Molecular Weight437.07 g/mol
Exact Mass434.86
IUPAC NameN-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H7Br2N5O3S/c11-6-1-5(17(19)20)2-7(12)9(6)15-8(18)3-21-10-13-4-14-16-10/h1-2,4H,3H2,(H,15,18)(H,13,14,16)
InChIKeyPYUUBDWOHYYIQD-UHFFFAOYSA-N
XLogP2.97
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.07
LogP ≤ 52.97
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

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
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-(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
N-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2920947
N-(3-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 4114440
N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
CID 4272753
N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide chloride
CID 53347710
N-(2,5-dibromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 3284233

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 4520219) is N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)Nc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is PYUUBDWOHYYIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2N5O3S/c11-6-1-5(17(19)20)2-7(12)9(6)15-8(18)3-21-10-13-4-14-16-10/h1-2,4H,3H2,(H,15,18)(H,13,14,16).
What are the key properties of N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 437.07 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 4520219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).