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

C23H27ClN4O2S — CID 19643791

IUPACN-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1C(C)Oc1ccc(C)cc1C
InChIInChI=1S/C23H27ClN4O2S/c1-5-28-22(17(4)30-20-11-6-15(2)12-16(20)3)26-27-23(28)31-14-21(29)25-13-18-7-9-19(24)10-8-18/h6-12,17H,5,13-14H2,1-4H3,(H,25,29)
InChIKeyHXQSHAHVOOELJA-UHFFFAOYSA-N
MW459.02 g/mol
LogP5.12
Rot. Bonds9

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

N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19643791) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19643791
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1C(C)Oc1ccc(C)cc1C
InChIInChI=1S/C23H27ClN4O2S/c1-5-28-22(17(4)30-20-11-6-15(2)12-16(20)3)26-27-23(28)31-14-21(29)25-13-18-7-9-19(24)10-8-18/h6-12,17H,5,13-14H2,1-4H3,(H,25,29)
InChIKeyHXQSHAHVOOELJA-UHFFFAOYSA-N
XLogP5.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.02
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636657
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19643698
2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17267851
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19635167
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307748
2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 17307744
2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 19643763
N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306278
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19635245
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639915
N-[(4-chlorophenyl)methyl]-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884103
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17305765

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19643791) is N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1C(C)Oc1ccc(C)cc1C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HXQSHAHVOOELJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-5-28-22(17(4)30-20-11-6-15(2)12-16(20)3)26-27-23(28)31-14-21(29)25-13-18-7-9-19(24)10-8-18/h6-12,17H,5,13-14H2,1-4H3,(H,25,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 459.02 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19643791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).