N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

C22H22F3N5O2S — CID 17019520

IUPACN-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H22F3N5O2S/c1-4-30-17(10-18(31)26-14-6-5-12(2)13(3)9-14)28-29-22(30)33-11-19(32)27-16-8-7-15(23)20(24)21(16)25/h5-9H,4,10-11H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyZIPKUPGGRQWGSI-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.24
Rot. Bonds8

About N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 17019520) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
PubChem CID17019520
Molecular FormulaC22H22F3N5O2S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC NameN-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H22F3N5O2S/c1-4-30-17(10-18(31)26-14-6-5-12(2)13(3)9-14)28-29-22(30)33-11-19(32)27-16-8-7-15(23)20(24)21(16)25/h5-9H,4,10-11H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyZIPKUPGGRQWGSI-UHFFFAOYSA-N
XLogP4.24
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 5186877
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-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126333447
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-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 4552929
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 3894217
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 3297534
2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126371608
N-(4-chlorophenyl)-2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3921718
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633680
N-(4-chlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3879846
N-(3-chloro-4-methylphenyl)-2-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3432860

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 17019520) is N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is ZIPKUPGGRQWGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c1-4-30-17(10-18(31)26-14-6-5-12(2)13(3)9-14)28-29-22(30)33-11-19(32)27-16-8-7-15(23)20(24)21(16)25/h5-9H,4,10-11H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 477.51 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 17019520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).