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

C21H20N4O2S — CID 2398672

IUPACN-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-3-13-25-20(17-7-5-4-6-8-17)23-24-21(25)28-14-19(27)22-18-11-9-16(10-12-18)15(2)26/h3-12H,1,13-14H2,2H3,(H,22,27)
InChIKeyVLDNCJKITVHCIY-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.06
Rot. Bonds8

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

N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2398672) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2398672
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-3-13-25-20(17-7-5-4-6-8-17)23-24-21(25)28-14-19(27)22-18-11-9-16(10-12-18)15(2)26/h3-12H,1,13-14H2,2H3,(H,22,27)
InChIKeyVLDNCJKITVHCIY-UHFFFAOYSA-N
XLogP4.06
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 979043
N-(4-acetylphenyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729922
N-(4-phenoxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2044752
N-(4-acetylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17381914
N-(3,4-dichlorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2045945
N-(4-acetylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732083
N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1304726
4-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 1264581
2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19730688
N-(4-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724944
ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2213559
4-[[2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 21378572

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2398672) is N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccccc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is VLDNCJKITVHCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-3-13-25-20(17-7-5-4-6-8-17)23-24-21(25)28-14-19(27)22-18-11-9-16(10-12-18)15(2)26/h3-12H,1,13-14H2,2H3,(H,22,27).
What are the key properties of N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 392.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2398672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).