2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

C15H21N5O2S — CID 976601

IUPAC2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(COc2ccccc2)n1N
InChIInChI=1S/C15H21N5O2S/c1-3-19(4-2)14(21)11-23-15-18-17-13(20(15)16)10-22-12-8-6-5-7-9-12/h5-9H,3-4,10-11,16H2,1-2H3
InChIKeyTUHSOHQTHPQVTG-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.53
Rot. Bonds8

About 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 976601) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID976601
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(COc2ccccc2)n1N
InChIInChI=1S/C15H21N5O2S/c1-3-19(4-2)14(21)11-23-15-18-17-13(20(15)16)10-22-12-8-6-5-7-9-12/h5-9H,3-4,10-11,16H2,1-2H3
InChIKeyTUHSOHQTHPQVTG-UHFFFAOYSA-N
XLogP1.53
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465814
4-[2-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 649947
2-(4-Cyclohexyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644917
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 647820
4-Methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
CID 648037
2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651272
2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 651637
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 652439
(4-Allyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 654351
[4-Amino-5-(4-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 655265
(4-Amino-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 656164
Ethyl 2-(2-{5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-ylthio}acetyla mino)acetate
CID 664891

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (CID 976601) is 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnc(COc2ccccc2)n1N.
What is the InChIKey of 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is TUHSOHQTHPQVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-3-19(4-2)14(21)11-23-15-18-17-13(20(15)16)10-22-12-8-6-5-7-9-12/h5-9H,3-4,10-11,16H2,1-2H3.
What are the key properties of 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 335.43 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 976601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).