N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide

C23H25Cl2N5O3S — CID 126062840

IUPACN-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
SMILESCCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C23H25Cl2N5O3S/c1-4-30-18(11-26-19(31)12-33-22-14(2)7-5-8-15(22)3)28-29-23(30)34-13-20(32)27-17-10-6-9-16(24)21(17)25/h5-10H,4,11-13H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyDSPWNZSUUVFCOW-UHFFFAOYSA-N
MW522.46 g/mol
LogP4.65
Rot. Bonds10

About N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide

N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide (PubChem CID 126062840) has the molecular formula C23H25Cl2N5O3S and a molecular weight of 522.46 g/mol. Its IUPAC name is N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
PubChem CID126062840
Molecular FormulaC23H25Cl2N5O3S
Molecular Weight522.46 g/mol
Exact Mass521.11
IUPAC NameN-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
SMILESCCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C23H25Cl2N5O3S/c1-4-30-18(11-26-19(31)12-33-22-14(2)7-5-8-15(22)3)28-29-23(30)34-13-20(32)27-17-10-6-9-16(24)21(17)25/h5-10H,4,11-13H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyDSPWNZSUUVFCOW-UHFFFAOYSA-N
XLogP4.65
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
CID 126070772
N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126360969
N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 3965783
2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126068540
2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126062933
(E)-3-(2-chlorophenyl)-N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126368618
2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126065239
N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126158365
2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126361517
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126346026
2-chloro-N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126358534

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide?
The IUPAC name of N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide (CID 126062840) is N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide?
The canonical SMILES for N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide is CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide?
The InChIKey is DSPWNZSUUVFCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3S/c1-4-30-18(11-26-19(31)12-33-22-14(2)7-5-8-15(22)3)28-29-23(30)34-13-20(32)27-17-10-6-9-16(24)21(17)25/h5-10H,4,11-13H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide?
N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide has a molecular weight of 522.46 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide is sourced from PubChem (CID 126062840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).