2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide

C24H27N5O3S — CID 3972882

IUPAC2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESC=CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C24H27N5O3S/c1-5-12-29-21(14-22(30)25-18-8-10-19(32-4)11-9-18)27-28-24(29)33-15-23(31)26-20-13-16(2)6-7-17(20)3/h5-11,13H,1,12,14-15H2,2-4H3,(H,25,30)(H,26,31)
InChIKeySIYALNUFVGGXMH-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.00
Rot. Bonds10

About 2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide

2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3972882) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID3972882
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESC=CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C24H27N5O3S/c1-5-12-29-21(14-22(30)25-18-8-10-19(32-4)11-9-18)27-28-24(29)33-15-23(31)26-20-13-16(2)6-7-17(20)3/h5-11,13H,1,12,14-15H2,2-4H3,(H,25,30)(H,26,31)
InChIKeySIYALNUFVGGXMH-UHFFFAOYSA-N
XLogP4.00
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3911590
2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 5039423
N-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4618440
N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 3903002
2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 4288431
N-(4-methoxyphenyl)-2-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4265926
N-(2-methylphenyl)-2-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4595622
N-(2,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3897007
2-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 3601452
N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 2978022
N-(4-fluorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4539723
N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4691708

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide (CID 3972882) is 2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide is C=CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of 2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is SIYALNUFVGGXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-5-12-29-21(14-22(30)25-18-8-10-19(32-4)11-9-18)27-28-24(29)33-15-23(31)26-20-13-16(2)6-7-17(20)3/h5-11,13H,1,12,14-15H2,2-4H3,(H,25,30)(H,26,31).
What are the key properties of 2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 465.58 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3972882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).