N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H22Cl2N4O3S — CID 43870189

IUPACN-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1C(C)Oc1cccc(OC)c1
InChIInChI=1S/C21H22Cl2N4O3S/c1-4-27-20(13(2)30-16-7-5-6-15(11-16)29-3)25-26-21(27)31-12-19(28)24-18-10-14(22)8-9-17(18)23/h5-11,13H,4,12H2,1-3H3,(H,24,28)
InChIKeyYKEFDPGHHZHTNO-UHFFFAOYSA-N
MW481.41 g/mol
LogP5.48
Rot. Bonds9

About N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43870189) has the molecular formula C21H22Cl2N4O3S and a molecular weight of 481.41 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43870189
Molecular FormulaC21H22Cl2N4O3S
Molecular Weight481.41 g/mol
Exact Mass480.08
IUPAC NameN-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1C(C)Oc1cccc(OC)c1
InChIInChI=1S/C21H22Cl2N4O3S/c1-4-27-20(13(2)30-16-7-5-6-15(11-16)29-3)25-26-21(27)31-12-19(28)24-18-10-14(22)8-9-17(18)23/h5-11,13H,4,12H2,1-3H3,(H,24,28)
InChIKeyYKEFDPGHHZHTNO-UHFFFAOYSA-N
XLogP5.48
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306990
N-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883333
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 19638338
N-(2-chlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883347
N-(2,5-dichlorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307017
N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870208
N-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870007
N-(2-chlorophenyl)-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638323
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-(2,4-dichlorophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19637309
N-(2,5-dichlorophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867298
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 19638324

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43870189) is N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1C(C)Oc1cccc(OC)c1.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YKEFDPGHHZHTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3S/c1-4-27-20(13(2)30-16-7-5-6-15(11-16)29-3)25-26-21(27)31-12-19(28)24-18-10-14(22)8-9-17(18)23/h5-11,13H,4,12H2,1-3H3,(H,24,28).
What are the key properties of N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 481.41 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43870189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).