N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H18BrClN4OS — CID 19730109

IUPACN-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1cccc(C)c1
InChIInChI=1S/C20H18BrClN4OS/c1-3-9-26-19(14-6-4-5-13(2)10-14)24-25-20(26)28-12-18(27)23-17-8-7-15(21)11-16(17)22/h3-8,10-11H,1,9,12H2,2H3,(H,23,27)
InChIKeyAWJRJFQHLHAIKF-UHFFFAOYSA-N
MW477.82 g/mol
LogP5.59
Rot. Bonds7

About N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19730109) has the molecular formula C20H18BrClN4OS and a molecular weight of 477.82 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19730109
Molecular FormulaC20H18BrClN4OS
Molecular Weight477.82 g/mol
Exact Mass476.01
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1cccc(C)c1
InChIInChI=1S/C20H18BrClN4OS/c1-3-9-26-19(14-6-4-5-13(2)10-14)24-25-20(26)28-12-18(27)23-17-8-7-15(21)11-16(17)22/h3-8,10-11H,1,9,12H2,2H3,(H,23,27)
InChIKeyAWJRJFQHLHAIKF-UHFFFAOYSA-N
XLogP5.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.82
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19728040
N-(4-bromo-2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19728308
N-(5-chloro-2-methylphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730116
methyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4554920
N-(2-chloro-5-nitrophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17267432
2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 21378525
N-(4-bromo-2-chlorophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304714
N-(4-bromophenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378551
N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126095496
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 19729499
N-(4-bromo-2-methylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378487
N-(2,4-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22777320

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19730109) is N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1cccc(C)c1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AWJRJFQHLHAIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4OS/c1-3-9-26-19(14-6-4-5-13(2)10-14)24-25-20(26)28-12-18(27)23-17-8-7-15(21)11-16(17)22/h3-8,10-11H,1,9,12H2,2H3,(H,23,27).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 477.82 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19730109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).