2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide

C24H29ClN4O3S — CID 42966381

IUPAC2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
SMILESCCOc1ccc(OCc2nnc(SCC(=O)NC(C)C(C)C)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H29ClN4O3S/c1-5-31-20-10-12-21(13-11-20)32-14-22-27-28-24(29(22)19-8-6-18(25)7-9-19)33-15-23(30)26-17(4)16(2)3/h6-13,16-17H,5,14-15H2,1-4H3,(H,26,30)
InChIKeyBNYGRVBELRAWKA-UHFFFAOYSA-N
MW489.04 g/mol
LogP5.15
Rot. Bonds11

About 2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide

2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide (PubChem CID 42966381) has the molecular formula C24H29ClN4O3S and a molecular weight of 489.04 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
PubChem CID42966381
Molecular FormulaC24H29ClN4O3S
Molecular Weight489.04 g/mol
Exact Mass488.16
IUPAC Name2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
SMILESCCOc1ccc(OCc2nnc(SCC(=O)NC(C)C(C)C)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H29ClN4O3S/c1-5-31-20-10-12-21(13-11-20)32-14-22-27-28-24(29(22)19-8-6-18(25)7-9-19)33-15-23(30)26-17(4)16(2)3/h6-13,16-17H,5,14-15H2,1-4H3,(H,26,30)
InChIKeyBNYGRVBELRAWKA-UHFFFAOYSA-N
XLogP5.15
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.04
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16505240
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42976688
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2026321
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4026406
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2038555
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 3291637
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4530698
N-(2,4-dichlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2030770
2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2026577
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 47003729
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154723
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4875756

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide (CID 42966381) is 2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide is CCOc1ccc(OCc2nnc(SCC(=O)NC(C)C(C)C)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide?
The InChIKey is BNYGRVBELRAWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3S/c1-5-31-20-10-12-21(13-11-20)32-14-22-27-28-24(29(22)19-8-6-18(25)7-9-19)33-15-23(30)26-17(4)16(2)3/h6-13,16-17H,5,14-15H2,1-4H3,(H,26,30).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide?
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 489.04 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 42966381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).