N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H18BrN5O3S — CID 126135312

IUPACN-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(Br)c(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2C)cc1C
InChIInChI=1S/C19H18BrN5O3S/c1-11-7-15(20)16(8-12(11)2)21-17(26)10-29-19-23-22-18(24(19)3)13-5-4-6-14(9-13)25(27)28/h4-9H,10H2,1-3H3,(H,21,26)
InChIKeyQHPVJSWKMIJXHU-UHFFFAOYSA-N
MW476.36 g/mol
LogP4.50
Rot. Bonds6

About N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126135312) has the molecular formula C19H18BrN5O3S and a molecular weight of 476.36 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126135312
Molecular FormulaC19H18BrN5O3S
Molecular Weight476.36 g/mol
Exact Mass475.03
IUPAC NameN-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(Br)c(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2C)cc1C
InChIInChI=1S/C19H18BrN5O3S/c1-11-7-15(20)16(8-12(11)2)21-17(26)10-29-19-23-22-18(24(19)3)13-5-4-6-14(9-13)25(27)28/h4-9H,10H2,1-3H3,(H,21,26)
InChIKeyQHPVJSWKMIJXHU-UHFFFAOYSA-N
XLogP4.50
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.50
H-Bond Donors ≤ 51
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

N-(2-ethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132872
N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2198141
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126175299
N-(4-methoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132962
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3137616
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126142885
N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 126139723
propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126143067
2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3142146
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371348
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3140448
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371344

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126135312) is N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(Br)c(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2C)cc1C.
What is the InChIKey of N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QHPVJSWKMIJXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3S/c1-11-7-15(20)16(8-12(11)2)21-17(26)10-29-19-23-22-18(24(19)3)13-5-4-6-14(9-13)25(27)28/h4-9H,10H2,1-3H3,(H,21,26).
What are the key properties of N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 476.36 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126135312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).