2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide

C22H26ClN5O3S — CID 24501472

IUPAC2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
SMILESCc1cccc(C)c1OCc1nnc(SCC(=O)N(C)CCOc2ccc(Cl)cc2)n1N
InChIInChI=1S/C22H26ClN5O3S/c1-15-5-4-6-16(2)21(15)31-13-19-25-26-22(28(19)24)32-14-20(29)27(3)11-12-30-18-9-7-17(23)8-10-18/h4-10H,11-14,24H2,1-3H3
InChIKeyGLWMZQKAXGQLDG-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.47
Rot. Bonds10

About 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide

2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide (PubChem CID 24501472) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
PubChem CID24501472
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC Name2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
SMILESCc1cccc(C)c1OCc1nnc(SCC(=O)N(C)CCOc2ccc(Cl)cc2)n1N
InChIInChI=1S/C22H26ClN5O3S/c1-15-5-4-6-16(2)21(15)31-13-19-25-26-22(28(19)24)32-14-20(29)27(3)11-12-30-18-9-7-17(23)8-10-18/h4-10H,11-14,24H2,1-3H3
InChIKeyGLWMZQKAXGQLDG-UHFFFAOYSA-N
XLogP3.47
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 24501483
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 92546870
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 27942601
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 24501497
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 33450316
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 8614721
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 24519211
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807034
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 33450290
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24501504
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31668213
2-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 8580894

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide?
The IUPAC name of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide (CID 24501472) is 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide is Cc1cccc(C)c1OCc1nnc(SCC(=O)N(C)CCOc2ccc(Cl)cc2)n1N.
What is the InChIKey of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide?
The InChIKey is GLWMZQKAXGQLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c1-15-5-4-6-16(2)21(15)31-13-19-25-26-22(28(19)24)32-14-20(29)27(3)11-12-30-18-9-7-17(23)8-10-18/h4-10H,11-14,24H2,1-3H3.
What are the key properties of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide?
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide has a molecular weight of 476.00 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide is sourced from PubChem (CID 24501472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).