2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide

C22H23ClN6O3S — CID 55481662

IUPAC2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
SMILESCOc1cccc(OCc2nnc(SCC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)n2N)c1
InChIInChI=1S/C22H23ClN6O3S/c1-15-11-16(7-8-19(15)23)28(10-4-9-24)21(30)14-33-22-27-26-20(29(22)25)13-32-18-6-3-5-17(12-18)31-2/h3,5-8,11-12H,4,10,13-14,25H2,1-2H3
InChIKeyAHFUNSRPGHWYQA-UHFFFAOYSA-N
MW486.99 g/mol
LogP3.58
Rot. Bonds10

About 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide

2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide (PubChem CID 55481662) has the molecular formula C22H23ClN6O3S and a molecular weight of 486.99 g/mol. Its IUPAC name is 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
PubChem CID55481662
Molecular FormulaC22H23ClN6O3S
Molecular Weight486.99 g/mol
Exact Mass486.12
IUPAC Name2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
SMILESCOc1cccc(OCc2nnc(SCC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)n2N)c1
InChIInChI=1S/C22H23ClN6O3S/c1-15-11-16(7-8-19(15)23)28(10-4-9-24)21(30)14-33-22-27-26-20(29(22)25)13-32-18-6-3-5-17(12-18)31-2/h3,5-8,11-12H,4,10,13-14,25H2,1-2H3
InChIKeyAHFUNSRPGHWYQA-UHFFFAOYSA-N
XLogP3.58
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide with MolForge

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Related Compounds

N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 55465556
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 36629346
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-propan-2-ylacetamide
CID 32877969
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 8595759
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 46819145
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 16560966
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 46669970
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509758
2-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethoxy]benzamide
CID 38859069
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
CID 55422700
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55481663
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 55380018

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide (CID 55481662) is 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide is COc1cccc(OCc2nnc(SCC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide?
The InChIKey is AHFUNSRPGHWYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3S/c1-15-11-16(7-8-19(15)23)28(10-4-9-24)21(30)14-33-22-27-26-20(29(22)25)13-32-18-6-3-5-17(12-18)31-2/h3,5-8,11-12H,4,10,13-14,25H2,1-2H3.
What are the key properties of 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide?
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide has a molecular weight of 486.99 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 55481662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).