N-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

C25H29N5O2S — CID 3963682

IUPACN-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
SMILESC=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C25H29N5O2S/c1-6-11-30-21(14-22(31)26-20-10-8-7-9-17(20)3)28-29-25(30)33-15-23(32)27-24-18(4)12-16(2)13-19(24)5/h6-10,12-13H,1,11,14-15H2,2-5H3,(H,26,31)(H,27,32)
InChIKeyHMZGBKXLMZBCPF-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.61
Rot. Bonds9

About N-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

N-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 3963682) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
PubChem CID3963682
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC NameN-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
SMILESC=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C25H29N5O2S/c1-6-11-30-21(14-22(31)26-20-10-8-7-9-17(20)3)28-29-25(30)33-15-23(32)27-24-18(4)12-16(2)13-19(24)5/h6-10,12-13H,1,11,14-15H2,2-5H3,(H,26,31)(H,27,32)
InChIKeyHMZGBKXLMZBCPF-UHFFFAOYSA-N
XLogP4.61
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 4689199
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
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40616254
2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4637714
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17304709
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
2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 4653823
N-(2,3-dichlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 3942929
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1046120
N-(2-methoxyphenyl)-2-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 3613099
N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4262280
2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 19213390

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (CID 3963682) is N-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of N-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is HMZGBKXLMZBCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-6-11-30-21(14-22(31)26-20-10-8-7-9-17(20)3)28-29-25(30)33-15-23(32)27-24-18(4)12-16(2)13-19(24)5/h6-10,12-13H,1,11,14-15H2,2-5H3,(H,26,31)(H,27,32).
What are the key properties of N-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
N-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 463.61 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 3963682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).