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

C20H20Cl2N4O3S — CID 43870007

IUPACN-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c1
InChIInChI=1S/C20H20Cl2N4O3S/c1-12(29-15-6-4-5-14(10-15)28-3)19-24-25-20(26(19)2)30-11-18(27)23-17-8-7-13(21)9-16(17)22/h4-10,12H,11H2,1-3H3,(H,23,27)
InChIKeyVXWAIMPAKVQMPT-UHFFFAOYSA-N
MW467.38 g/mol
LogP5.00
Rot. Bonds8

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

N-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43870007) has the molecular formula C20H20Cl2N4O3S and a molecular weight of 467.38 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43870007
Molecular FormulaC20H20Cl2N4O3S
Molecular Weight467.38 g/mol
Exact Mass466.06
IUPAC NameN-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c1
InChIInChI=1S/C20H20Cl2N4O3S/c1-12(29-15-6-4-5-14(10-15)28-3)19-24-25-20(26(19)2)30-11-18(27)23-17-8-7-13(21)9-16(17)22/h4-10,12H,11H2,1-3H3,(H,23,27)
InChIKeyVXWAIMPAKVQMPT-UHFFFAOYSA-N
XLogP5.00
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.38
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883333
N-(2,5-difluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869982
N-(2-ethylphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870017
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640143
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870189
N-(4-chloro-2-methylphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883432
N-(2-chlorophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306214
3-[[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43869907
N-(3-chlorophenyl)-2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634817
N-(2,3-dichlorophenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51529190
N-(2-chlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883347
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306967

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43870007) is N-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c1.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VXWAIMPAKVQMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3S/c1-12(29-15-6-4-5-14(10-15)28-3)19-24-25-20(26(19)2)30-11-18(27)23-17-8-7-13(21)9-16(17)22/h4-10,12H,11H2,1-3H3,(H,23,27).
What are the key properties of N-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 467.38 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43870007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).