2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide

C10H8Br2N6O3S — CID 3960982

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n[nH]1
InChIInChI=1S/C10H8Br2N6O3S/c11-5-1-4(18(20)21)2-6(12)8(5)14-7(19)3-22-10-15-9(13)16-17-10/h1-2H,3H2,(H,14,19)(H3,13,15,16,17)
InChIKeyCZFJDFXSANIESH-UHFFFAOYSA-N
MW452.09 g/mol
LogP2.55
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide (PubChem CID 3960982) has the molecular formula C10H8Br2N6O3S and a molecular weight of 452.09 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide
PubChem CID3960982
Molecular FormulaC10H8Br2N6O3S
Molecular Weight452.09 g/mol
Exact Mass449.87
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n[nH]1
InChIInChI=1S/C10H8Br2N6O3S/c11-5-1-4(18(20)21)2-6(12)8(5)14-7(19)3-22-10-15-9(13)16-17-10/h1-2H,3H2,(H,14,19)(H3,13,15,16,17)
InChIKeyCZFJDFXSANIESH-UHFFFAOYSA-N
XLogP2.55
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.09
LogP ≤ 52.55
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)thio]-N-(2-bromo-4-nitrophenyl)acetamide
CID 3304841
N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 4520219
CID 15945326
CID 15945326
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2347118
2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(4-nitrophenyl)acetamide
CID 2968405
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dibromophenyl)acetamide
CID 4143032
N-(2-bromo-4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)thio]acetamide
CID 4415053
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-nitrophenyl)acetamide
CID 4247329
N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
CID 4272753
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide
CID 2355586
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 2365338
N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide chloride
CID 53347710

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide (CID 3960982) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide is Nc1nc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide?
The InChIKey is CZFJDFXSANIESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N6O3S/c11-5-1-4(18(20)21)2-6(12)8(5)14-7(19)3-22-10-15-9(13)16-17-10/h1-2H,3H2,(H,14,19)(H3,13,15,16,17).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide has a molecular weight of 452.09 g/mol, XLogP of 2.55, 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-(2,6-dibromo-4-nitrophenyl)acetamide is sourced from PubChem (CID 3960982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).