N-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H17BrN4O3S — CID 19724945

IUPACN-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc(Br)o1
InChIInChI=1S/C19H17BrN4O3S/c1-3-9-24-18(15-7-8-16(20)27-15)22-23-19(24)28-11-17(26)21-14-6-4-5-13(10-14)12(2)25/h3-8,10H,1,9,11H2,2H3,(H,21,26)
InChIKeyWKJMPHWFCHXUHV-UHFFFAOYSA-N
MW461.34 g/mol
LogP4.42
Rot. Bonds8

About N-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19724945) has the molecular formula C19H17BrN4O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19724945
Molecular FormulaC19H17BrN4O3S
Molecular Weight461.34 g/mol
Exact Mass460.02
IUPAC NameN-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc(Br)o1
InChIInChI=1S/C19H17BrN4O3S/c1-3-9-24-18(15-7-8-16(20)27-15)22-23-19(24)28-11-17(26)21-14-6-4-5-13(10-14)12(2)25/h3-8,10H,1,9,11H2,2H3,(H,21,26)
InChIKeyWKJMPHWFCHXUHV-UHFFFAOYSA-N
XLogP4.42
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724944
2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19724938
2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19724974
3-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 7333794
2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
CID 19724992
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19724748
3-[[2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521837
2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19724934
2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19724979
N-(3-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058399
2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19724858
ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2213559

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19724945) is N-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc(Br)o1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WKJMPHWFCHXUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S/c1-3-9-24-18(15-7-8-16(20)27-15)22-23-19(24)28-11-17(26)21-14-6-4-5-13(10-14)12(2)25/h3-8,10H,1,9,11H2,2H3,(H,21,26).
What are the key properties of N-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 461.34 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19724945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).