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

C20H18Cl4N4O2S — CID 17306901

IUPAC2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1C(C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl4N4O2S/c1-3-28-19(11(2)30-17-5-4-12(21)9-16(17)24)26-27-20(28)31-10-18(29)25-15-7-13(22)6-14(23)8-15/h4-9,11H,3,10H2,1-2H3,(H,25,29)
InChIKeyXDMNGYZESAQRDB-UHFFFAOYSA-N
MW520.27 g/mol
LogP6.78
Rot. Bonds8

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

2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 17306901) has the molecular formula C20H18Cl4N4O2S and a molecular weight of 520.27 g/mol. Its IUPAC name is 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
PubChem CID17306901
Molecular FormulaC20H18Cl4N4O2S
Molecular Weight520.27 g/mol
Exact Mass517.99
IUPAC Name2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1C(C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl4N4O2S/c1-3-28-19(11(2)30-17-5-4-12(21)9-16(17)24)26-27-20(28)31-10-18(29)25-15-7-13(22)6-14(23)8-15/h4-9,11H,3,10H2,1-2H3,(H,25,29)
InChIKeyXDMNGYZESAQRDB-UHFFFAOYSA-N
XLogP6.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.27
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639906
2,4-dichloro-N-[(1S)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126371611
2,4-dichloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126371610
N-(2-chlorophenyl)-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638323
methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19639868
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19635230
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19640826
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 17268569
N-(3-chloro-4-methylphenyl)-2-[[5-[(1R)-1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126173572
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639846
N-(2,4-dichlorophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19637309

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide (CID 17306901) is 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide is CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1C(C)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is XDMNGYZESAQRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl4N4O2S/c1-3-28-19(11(2)30-17-5-4-12(21)9-16(17)24)26-27-20(28)31-10-18(29)25-15-7-13(22)6-14(23)8-15/h4-9,11H,3,10H2,1-2H3,(H,25,29).
What are the key properties of 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide?
2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 520.27 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 17306901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).