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

C22H21BrCl2N4O2S — CID 19213506

IUPAC2-[[5-[3-(2-bromo-4-chlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESC=CCn1c(CCCOc2ccc(Cl)cc2Br)nnc1SCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H21BrCl2N4O2S/c1-2-10-29-20(7-4-11-31-19-9-8-16(25)13-18(19)23)27-28-22(29)32-14-21(30)26-17-6-3-5-15(24)12-17/h2-3,5-6,8-9,12-13H,1,4,7,10-11,14H2,(H,26,30)
InChIKeyPZNRUPHYMSIAGF-UHFFFAOYSA-N
MW556.31 g/mol
LogP6.28
Rot. Bonds11

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

2-[[5-[3-(2-bromo-4-chlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 19213506) has the molecular formula C22H21BrCl2N4O2S and a molecular weight of 556.31 g/mol. Its IUPAC name is 2-[[5-[3-(2-bromo-4-chlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[3-(2-bromo-4-chlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
PubChem CID19213506
Molecular FormulaC22H21BrCl2N4O2S
Molecular Weight556.31 g/mol
Exact Mass553.99
IUPAC Name2-[[5-[3-(2-bromo-4-chlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESC=CCn1c(CCCOc2ccc(Cl)cc2Br)nnc1SCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H21BrCl2N4O2S/c1-2-10-29-20(7-4-11-31-19-9-8-16(25)13-18(19)23)27-28-22(29)32-14-21(30)26-17-6-3-5-15(24)12-17/h2-3,5-6,8-9,12-13H,1,4,7,10-11,14H2,(H,26,30)
InChIKeyPZNRUPHYMSIAGF-UHFFFAOYSA-N
XLogP6.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.31
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 17302692
2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 3927438
N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19213429
2-[[5-[3-(4-bromo-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 19213468
2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19213136
N-(4-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17263635
N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5184891
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5104735
2-[[5-[3-(4-bromo-2-methyl-5-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 19213556
N-(3-chlorophenyl)-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638441
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3929336
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21167139

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2-bromo-4-chlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[[5-[3-(2-bromo-4-chlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (CID 19213506) is 2-[[5-[3-(2-bromo-4-chlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[3-(2-bromo-4-chlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[[5-[3-(2-bromo-4-chlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is C=CCn1c(CCCOc2ccc(Cl)cc2Br)nnc1SCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[[5-[3-(2-bromo-4-chlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The InChIKey is PZNRUPHYMSIAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrCl2N4O2S/c1-2-10-29-20(7-4-11-31-19-9-8-16(25)13-18(19)23)27-28-22(29)32-14-21(30)26-17-6-3-5-15(24)12-17/h2-3,5-6,8-9,12-13H,1,4,7,10-11,14H2,(H,26,30).
What are the key properties of 2-[[5-[3-(2-bromo-4-chlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
2-[[5-[3-(2-bromo-4-chlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 556.31 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(2-bromo-4-chlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 19213506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).