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

C22H24N4OS — CID 17262434

IUPAC2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccccc1C
InChIInChI=1S/C22H24N4OS/c1-3-15-26-21(19-12-8-7-9-17(19)2)24-25-22(26)28-16-20(27)23-14-13-18-10-5-4-6-11-18/h3-12H,1,13-16H2,2H3,(H,23,27)
InChIKeyIWCKREBCTRIAJS-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.89
Rot. Bonds9

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

2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 17262434) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID17262434
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccccc1C
InChIInChI=1S/C22H24N4OS/c1-3-15-26-21(19-12-8-7-9-17(19)2)24-25-22(26)28-16-20(27)23-14-13-18-10-5-4-6-11-18/h3-12H,1,13-16H2,2H3,(H,23,27)
InChIKeyIWCKREBCTRIAJS-UHFFFAOYSA-N
XLogP3.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.89
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-benzyl-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1300129
2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 21378588
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 21013735
2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19724979
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17379549
N-benzyl-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730313
N-(4-acetylphenyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729922
N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40989449
2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3164823
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19634411
N-(3,4-dichlorophenyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729911
N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 2105434

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 17262434) is 2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccccc1C.
What is the InChIKey of 2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is IWCKREBCTRIAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-3-15-26-21(19-12-8-7-9-17(19)2)24-25-22(26)28-16-20(27)23-14-13-18-10-5-4-6-11-18/h3-12H,1,13-16H2,2H3,(H,23,27).
What are the key properties of 2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 392.53 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 17262434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).