2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide

C19H23N5O2S2 — CID 24501281

IUPAC2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCc1cc(C)cc(OCc2nnc(SCC(=O)NCCc3cccs3)n2N)c1
InChIInChI=1S/C19H23N5O2S2/c1-13-8-14(2)10-15(9-13)26-11-17-22-23-19(24(17)20)28-12-18(25)21-6-5-16-4-3-7-27-16/h3-4,7-10H,5-6,11-12,20H2,1-2H3,(H,21,25)
InChIKeyZNZZHAYTLONYQW-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.70
Rot. Bonds9

About 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide

2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 24501281) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID24501281
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC Name2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCc1cc(C)cc(OCc2nnc(SCC(=O)NCCc3cccs3)n2N)c1
InChIInChI=1S/C19H23N5O2S2/c1-13-8-14(2)10-15(9-13)26-11-17-22-23-19(24(17)20)28-12-18(25)21-6-5-16-4-3-7-27-16/h3-4,7-10H,5-6,11-12,20H2,1-2H3,(H,21,25)
InChIKeyZNZZHAYTLONYQW-UHFFFAOYSA-N
XLogP2.70
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.70
H-Bond Donors ≤ 52
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-thiophen-2-ylethylcarbamoyl)acetamide
CID 24501457
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 24501328
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 8939410
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 27996301
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 27996342
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 8595759
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-propan-2-ylacetamide
CID 31651017
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 31716894
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 9062585
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 26575488
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7662630
methyl 4-[[2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 55442783

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide (CID 24501281) is 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide is Cc1cc(C)cc(OCc2nnc(SCC(=O)NCCc3cccs3)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is ZNZZHAYTLONYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S2/c1-13-8-14(2)10-15(9-13)26-11-17-22-23-19(24(17)20)28-12-18(25)21-6-5-16-4-3-7-27-16/h3-4,7-10H,5-6,11-12,20H2,1-2H3,(H,21,25).
What are the key properties of 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 417.56 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 24501281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).