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

C23H24FN5O2S — CID 4618440

IUPACN-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
SMILESC=CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H24FN5O2S/c1-4-11-29-20(13-21(30)26-19-10-5-15(2)12-16(19)3)27-28-23(29)32-14-22(31)25-18-8-6-17(24)7-9-18/h4-10,12H,1,11,13-14H2,2-3H3,(H,25,31)(H,26,30)
InChIKeyPNHVFQXOJKQQTH-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.13
Rot. Bonds9

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

N-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 4618440) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
PubChem CID4618440
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC NameN-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
SMILESC=CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H24FN5O2S/c1-4-11-29-20(13-21(30)26-19-10-5-15(2)12-16(19)3)27-28-23(29)32-14-22(31)25-18-8-6-17(24)7-9-18/h4-10,12H,1,11,13-14H2,2-3H3,(H,25,31)(H,26,30)
InChIKeyPNHVFQXOJKQQTH-UHFFFAOYSA-N
XLogP4.13
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.13
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

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-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 4653823
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3647321
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
2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 3972026
N-(4-fluorophenyl)-2-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4243373
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
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-[4-ethyl-5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126335301
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
2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 5111589
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1010854

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 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) is N-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is C=CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is PNHVFQXOJKQQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-4-11-29-20(13-21(30)26-19-10-5-15(2)12-16(19)3)27-28-23(29)32-14-22(31)25-18-8-6-17(24)7-9-18/h4-10,12H,1,11,13-14H2,2-3H3,(H,25,31)(H,26,30).
What are the key properties of N-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 4618440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).