(2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide

C24H27Cl2N5O3S — CID 126161558

IUPAC(2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
SMILESCCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2CC)cc1
InChIInChI=1S/C24H27Cl2N5O3S/c1-4-16-6-9-18(10-7-16)34-15(3)23(33)27-13-21-29-30-24(31(21)5-2)35-14-22(32)28-20-11-8-17(25)12-19(20)26/h6-12,15H,4-5,13-14H2,1-3H3,(H,27,33)(H,28,32)/t15-/m1/s1
InChIKeyQPOSCOIXLGYLEY-OAHLLOKOSA-N
MW536.49 g/mol
LogP4.98
Rot. Bonds11

About (2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide

(2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide (PubChem CID 126161558) has the molecular formula C24H27Cl2N5O3S and a molecular weight of 536.49 g/mol. Its IUPAC name is (2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
PubChem CID126161558
Molecular FormulaC24H27Cl2N5O3S
Molecular Weight536.49 g/mol
Exact Mass535.12
IUPAC Name(2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
SMILESCCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2CC)cc1
InChIInChI=1S/C24H27Cl2N5O3S/c1-4-16-6-9-18(10-7-16)34-15(3)23(33)27-13-21-29-30-24(31(21)5-2)35-14-22(32)28-20-11-8-17(25)12-19(20)26/h6-12,15H,4-5,13-14H2,1-3H3,(H,27,33)(H,28,32)/t15-/m1/s1
InChIKeyQPOSCOIXLGYLEY-OAHLLOKOSA-N
XLogP4.98
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide with MolForge

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Related Compounds

(2S)-N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126174945
(2S)-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126165063
(2R)-N-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126163318
(2R)-N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126157806
(2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126176203
N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
CID 126072329
(2R)-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126177206
2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19639049
(2R)-N-(2,4-dichlorophenyl)-2-(4-ethylphenoxy)propanamide
CID 9236171
(2S)-2-(4-ethylphenoxy)-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]propanamide
CID 126156816
2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 19641179
N-[(1S)-1-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124549972

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?
The IUPAC name of (2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide (CID 126161558) is (2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide.
What is the SMILES notation for (2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?
The canonical SMILES for (2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide is CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2CC)cc1.
What is the InChIKey of (2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?
The InChIKey is QPOSCOIXLGYLEY-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27Cl2N5O3S/c1-4-16-6-9-18(10-7-16)34-15(3)23(33)27-13-21-29-30-24(31(21)5-2)35-14-22(32)28-20-11-8-17(25)12-19(20)26/h6-12,15H,4-5,13-14H2,1-3H3,(H,27,33)(H,28,32)/t15-/m1/s1.
What are the key properties of (2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?
(2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide has a molecular weight of 536.49 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide is sourced from PubChem (CID 126161558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).