2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C23H24BrN5O4S — CID 19213381

IUPAC2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESC=CCn1c(COc2ccc(Br)cc2C(C)C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24BrN5O4S/c1-4-11-28-21(13-33-20-10-5-16(24)12-19(20)15(2)3)26-27-23(28)34-14-22(30)25-17-6-8-18(9-7-17)29(31)32/h4-10,12,15H,1,11,13-14H2,2-3H3,(H,25,30)
InChIKeyLDKADAPMPQEKDX-UHFFFAOYSA-N
MW546.45 g/mol
LogP5.57
Rot. Bonds11

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

2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 19213381) has the molecular formula C23H24BrN5O4S and a molecular weight of 546.45 g/mol. Its IUPAC name is 2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID19213381
Molecular FormulaC23H24BrN5O4S
Molecular Weight546.45 g/mol
Exact Mass545.07
IUPAC Name2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESC=CCn1c(COc2ccc(Br)cc2C(C)C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24BrN5O4S/c1-4-11-28-21(13-33-20-10-5-16(24)12-19(20)15(2)3)26-27-23(28)34-14-22(30)25-17-6-8-18(9-7-17)29(31)32/h4-10,12,15H,1,11,13-14H2,2-3H3,(H,25,30)
InChIKeyLDKADAPMPQEKDX-UHFFFAOYSA-N
XLogP5.57
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.45
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126366909
N-(4-bromophenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126368823
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 124540979
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365987
N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634720
N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4265926
N-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17263635
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21167139
N-(4-methyl-3-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5036267
2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 21379556
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 126362657
N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126367339

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 19213381) is 2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is C=CCn1c(COc2ccc(Br)cc2C(C)C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is LDKADAPMPQEKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O4S/c1-4-11-28-21(13-33-20-10-5-16(24)12-19(20)15(2)3)26-27-23(28)34-14-22(30)25-17-6-8-18(9-7-17)29(31)32/h4-10,12,15H,1,11,13-14H2,2-3H3,(H,25,30).
What are the key properties of 2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 546.45 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 19213381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).